butane;1-cyclopropyl-4-methylpiperidine;1,3-dimethylazetidine;2,2-dimethylbutane;2,2-dimethylpentane;1,4-dimethylpiperidine;ethylbenzene;1-ethyl-4-methylcyclohexane;1-ethyl-4-methylpiperidine;3-ethyloxetane;3-ethyloxolane;1-methoxybutane;1-methoxypropane;methylcyclobutane;4-methyl-1-propylpiperidine;(3R)-3-methyl-1-propylpyrrolidine;methylsulfonylmethylbenzene;pentane

C118H240N6O6S — CID 159128379

IUPACbutane;1-cyclopropyl-4-methylpiperidine;1,3-dimethylazetidine;2,2-dimethylbutane;2,2-dimethylpentane;1,4-dimethylpiperidine;ethylbenzene;1-ethyl-4-methylcyclohexane;1-ethyl-4-methylpiperidine;3-ethyloxetane;3-ethyloxolane;1-methoxybutane;1-methoxypropane;methylcyclobutane;4-methyl-1-propylpiperidine;(3R)-3-methyl-1-propylpyrrolidine;methylsulfonylmethylbenzene;pentane
SMILESCC1CCC1.CC1CCN(C)CC1.CC1CCN(C2CC2)CC1.CC1CN(C)C1.CCC(C)(C)C.CCC1CCC(C)CC1.CCC1CCOC1.CCC1COC1.CCCC.CCCC(C)(C)C.CCCCC.CCCCOC.CCCN1CCC(C)CC1.CCCN1CC[C@@H](C)C1.CCCOC.CCN1CCC(C)CC1.CCc1ccccc1.CS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C9H17N.C9H19N.C9H18.2C8H17N.C8H10O2S.C8H10.C7H15N.C7H16.C6H12O.C6H14.C5H11N.C5H10O.C5H12O.C5H10.C5H12.C4H10O.C4H10/c1-8-4-6-10(7-5-8)9-2-3-9;1-3-6-10-7-4-9(2)5-8-10;2*1-3-9-6-4-8(2)5-7-9;1-3-5-9-6-4-8(2)7-9;1-11(9,10)7-8-5-3-2-4-6-8;1-2-8-6-4-3-5-7-8;1-7-3-5-8(2)6-4-7;1-5-6-7(2,3)4;1-2-6-3-4-7-5-6;1-5-6(2,3)4;1-5-3-6(2)4-5;1-2-5-3-6-4-5;1-3-4-5-6-2;1-5-3-2-4-5;1-3-5-4-2;1-3-4-5-2;1-3-4-2/h8-9H,2-7H2,1H3;9H,3-8H2,1-2H3;8-9H,3-7H2,1-2H3;2*8H,3-7H2,1-2H3;2-6H,7H2,1H3;3-7H,2H2,1H3;7H,3-6H2,1-2H3;5-6H2,1-4H3;6H,2-5H2,1H3;5H2,1-4H3;5H,3-4H2,1-2H3;5H,2-4H2,1H3;3-5H2,1-2H3;5H,2-4H2,1H3;3-5H2,1-2H3;3-4H2,1-2H3;3-4H2,1-2H3/t;;;;8-;;;;;;;;;;;;;/m....1............./s1
InChIKeyKGOJMVIKICEYBU-LQBXCQAFSA-N
MW1871.32 g/mol
LogP32.14
Rot. Bonds21

About butane;1-cyclopropyl-4-methylpiperidine;1,3-dimethylazetidine;2,2-dimethylbutane;2,2-dimethylpentane;1,4-dimethylpiperidine;ethylbenzene;1-ethyl-4-methylcyclohexane;1-ethyl-4-methylpiperidine;3-ethyloxetane;3-ethyloxolane;1-methoxybutane;1-methoxypropane;methylcyclobutane;4-methyl-1-propylpiperidine;(3R)-3-methyl-1-propylpyrrolidine;methylsulfonylmethylbenzene;pentane

butane;1-cyclopropyl-4-methylpiperidine;1,3-dimethylazetidine;2,2-dimethylbutane;2,2-dimethylpentane;1,4-dimethylpiperidine;ethylbenzene;1-ethyl-4-methylcyclohexane;1-ethyl-4-methylpiperidine;3-ethyloxetane;3-ethyloxolane;1-methoxybutane;1-methoxypropane;methylcyclobutane;4-methyl-1-propylpiperidine;(3R)-3-methyl-1-propylpyrrolidine;methylsulfonylmethylbenzene;pentane (PubChem CID 159128379) has the molecular formula C118H240N6O6S and a molecular weight of 1871.32 g/mol. Its IUPAC name is butane;1-cyclopropyl-4-methylpiperidine;1,3-dimethylazetidine;2,2-dimethylbutane;2,2-dimethylpentane;1,4-dimethylpiperidine;ethylbenzene;1-ethyl-4-methylcyclohexane;1-ethyl-4-methylpiperidine;3-ethyloxetane;3-ethyloxolane;1-methoxybutane;1-methoxypropane;methylcyclobutane;4-methyl-1-propylpiperidine;(3R)-3-methyl-1-propylpyrrolidine;methylsulfonylmethylbenzene;pentane.

Molecular Properties

Compound Namebutane;1-cyclopropyl-4-methylpiperidine;1,3-dimethylazetidine;2,2-dimethylbutane;2,2-dimethylpentane;1,4-dimethylpiperidine;ethylbenzene;1-ethyl-4-methylcyclohexane;1-ethyl-4-methylpiperidine;3-ethyloxetane;3-ethyloxolane;1-methoxybutane;1-methoxypropane;methylcyclobutane;4-methyl-1-propylpiperidine;(3R)-3-methyl-1-propylpyrrolidine;methylsulfonylmethylbenzene;pentane
PubChem CID159128379
Molecular FormulaC118H240N6O6S
Molecular Weight1871.32 g/mol
Exact Mass1869.84
IUPAC Namebutane;1-cyclopropyl-4-methylpiperidine;1,3-dimethylazetidine;2,2-dimethylbutane;2,2-dimethylpentane;1,4-dimethylpiperidine;ethylbenzene;1-ethyl-4-methylcyclohexane;1-ethyl-4-methylpiperidine;3-ethyloxetane;3-ethyloxolane;1-methoxybutane;1-methoxypropane;methylcyclobutane;4-methyl-1-propylpiperidine;(3R)-3-methyl-1-propylpyrrolidine;methylsulfonylmethylbenzene;pentane
SMILESCC1CCC1.CC1CCN(C)CC1.CC1CCN(C2CC2)CC1.CC1CN(C)C1.CCC(C)(C)C.CCC1CCC(C)CC1.CCC1CCOC1.CCC1COC1.CCCC.CCCC(C)(C)C.CCCCC.CCCCOC.CCCN1CCC(C)CC1.CCCN1CC[C@@H](C)C1.CCCOC.CCN1CCC(C)CC1.CCc1ccccc1.CS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C9H17N.C9H19N.C9H18.2C8H17N.C8H10O2S.C8H10.C7H15N.C7H16.C6H12O.C6H14.C5H11N.C5H10O.C5H12O.C5H10.C5H12.C4H10O.C4H10/c1-8-4-6-10(7-5-8)9-2-3-9;1-3-6-10-7-4-9(2)5-8-10;2*1-3-9-6-4-8(2)5-7-9;1-3-5-9-6-4-8(2)7-9;1-11(9,10)7-8-5-3-2-4-6-8;1-2-8-6-4-3-5-7-8;1-7-3-5-8(2)6-4-7;1-5-6-7(2,3)4;1-2-6-3-4-7-5-6;1-5-6(2,3)4;1-5-3-6(2)4-5;1-2-5-3-6-4-5;1-3-4-5-6-2;1-5-3-2-4-5;1-3-5-4-2;1-3-4-5-2;1-3-4-2/h8-9H,2-7H2,1H3;9H,3-8H2,1-2H3;8-9H,3-7H2,1-2H3;2*8H,3-7H2,1-2H3;2-6H,7H2,1H3;3-7H,2H2,1H3;7H,3-6H2,1-2H3;5-6H2,1-4H3;6H,2-5H2,1H3;5H2,1-4H3;5H,3-4H2,1-2H3;5H,2-4H2,1H3;3-5H2,1-2H3;5H,2-4H2,1H3;3-5H2,1-2H3;3-4H2,1-2H3;3-4H2,1-2H3/t;;;;8-;;;;;;;;;;;;;/m....1............./s1
InChIKeyKGOJMVIKICEYBU-LQBXCQAFSA-N
XLogP32.14
TPSA90.50 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms131
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001871.32
LogP ≤ 532.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze butane;1-cyclopropyl-4-methylpiperidine;1,3-dimethylazetidine;2,2-dimethylbutane;2,2-dimethylpentane;1,4-dimethylpiperidine;ethylbenzene;1-ethyl-4-methylcyclohexane;1-ethyl-4-methylpiperidine;3-ethyloxetane;3-ethyloxolane;1-methoxybutane;1-methoxypropane;methylcyclobutane;4-methyl-1-propylpiperidine;(3R)-3-methyl-1-propylpyrrolidine;methylsulfonylmethylbenzene;pentane with MolForge

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Related Compounds

butan-1-ol;1,3-dimethylazetidine;1,4-dimethylpiperidine;ethylbenzene;3-ethyloxetane;3-ethyloxolane;1-methoxybutane;1-methoxypropane;3-methylazetidine;2-methylbutan-2-ol;(4-methylcyclohexyl)methanol;2-methylpentan-2-ol;methylsulfonylmethylbenzene;propan-1-ol
CID 161333302
butan-1-ol;1-cyclopropyl-4-methylpiperidine;1,3-dimethylazetidine;2,2-dimethylpentane;1,4-dimethylpiperidine;ethylbenzene;1-(2-fluoroethyl)-4-methylpiperidine;1-methoxybutane;1-methoxypropane;3-methylazetidine;2-methylbutan-2-ol;(4-methylcyclohexyl)methanol;methylsulfonylmethylbenzene;4-methyl-1-(2,2,2-trifluoroethyl)piperidine;(3R)-3-methyl-1-(3,3,3-trifluoropropyl)pyrrolidine;propan-1-ol
CID 158909011
butane;ethane;ethylbenzene;ethylcyclobutane;ethylcyclopropane;methane;1-methoxypropane;2-methylbutane;methylcyclopropane;2-methylpropane;propane;1-propylpiperidine
CID 159085917
1,4-diethylbenzene;1,3-dimethylcyclobutane;1,4-dimethylcyclohexane;2,7-dimethyl-2,7-diazaspiro[3.5]nonane;1,4-dimethylpiperidine;1-ethyl-4-(4-ethylphenyl)piperazine;1-ethyl-4-methylcyclohexane;1-ethyl-4-methylpiperidine;1-methyl-4-[(4-methylphenyl)methyl]piperazine;1-methyl-4-(4-methylphenyl)piperazine;1-methyl-4-[(1-methylpiperidin-4-yl)methyl]piperazine;3-methyl-1-propylazetidine;3-methyl-1-propylpiperidine;4-methyl-1-propylpiperidine
CID 167571278
1-ethyl-4-(2-fluoro-3-methylsulfonylphenyl)piperidine;4-(2-fluoro-3-methylsulfonylphenyl)-1-(2-methoxyethyl)piperidine;4-(2-fluoro-3-methylsulfonylphenyl)-1-propylpiperidine
CID 159917565
1-cyclobutyl-4-methylpiperazine;1-cyclopropyl-4-methylpiperazine;1,4-dimethylpiperazine;1,4-dimethylpiperidine;1-ethyl-3,3-dimethylpiperidine;1-ethyl-4-fluoropiperidine;1-ethyl-4-methylpiperazine;1-ethyl-3-methylpiperidine;4-fluoro-1-(2-methoxyethyl)-4-methylpiperidine;4-(2-methoxyethyl)morpholine;methoxymethylcyclohexane;2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine;2-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine;1-methylazepane;methylcyclohexane;1-methylpiperazine;bis(1-methylpiperidine);1-methyl-4-propan-2-ylpiperazine;1-methyl-4-propylpiperazine;4-propylmorpholine;1,3,5-trimethylpiperazine
CID 159246326
ethylbenzene;methylcyclobutane
CID 176989756
18,31-dibenzyl-15,34-dimethyl-1,4,7,10,13,22,27-heptaoxa-18,31-diazacycloheptatriacontane
CID 100938959
ethane;4-ethyl-1-[1-(2-methoxyethyl)piperidin-4-yl]piperidine
CID 170586343
4-ethyl-1-pentylpiperidine;methyl hydrogen carbonate;4-methylmorpholine
CID 174804809
N-(3-methoxypropyl)-1-[1-(3-phenylpropyl)piperidin-4-yl]piperidine-4-carboxamide
CID 28767990
1,4-dimethylpiperidine;4-ethyl-1-methylpiperidine;4-methylmorpholine
CID 142096789

Frequently Asked Questions

What is the IUPAC name of butane;1-cyclopropyl-4-methylpiperidine;1,3-dimethylazetidine;2,2-dimethylbutane;2,2-dimethylpentane;1,4-dimethylpiperidine;ethylbenzene;1-ethyl-4-methylcyclohexane;1-ethyl-4-methylpiperidine;3-ethyloxetane;3-ethyloxolane;1-methoxybutane;1-methoxypropane;methylcyclobutane;4-methyl-1-propylpiperidine;(3R)-3-methyl-1-propylpyrrolidine;methylsulfonylmethylbenzene;pentane?
The IUPAC name of butane;1-cyclopropyl-4-methylpiperidine;1,3-dimethylazetidine;2,2-dimethylbutane;2,2-dimethylpentane;1,4-dimethylpiperidine;ethylbenzene;1-ethyl-4-methylcyclohexane;1-ethyl-4-methylpiperidine;3-ethyloxetane;3-ethyloxolane;1-methoxybutane;1-methoxypropane;methylcyclobutane;4-methyl-1-propylpiperidine;(3R)-3-methyl-1-propylpyrrolidine;methylsulfonylmethylbenzene;pentane (CID 159128379) is butane;1-cyclopropyl-4-methylpiperidine;1,3-dimethylazetidine;2,2-dimethylbutane;2,2-dimethylpentane;1,4-dimethylpiperidine;ethylbenzene;1-ethyl-4-methylcyclohexane;1-ethyl-4-methylpiperidine;3-ethyloxetane;3-ethyloxolane;1-methoxybutane;1-methoxypropane;methylcyclobutane;4-methyl-1-propylpiperidine;(3R)-3-methyl-1-propylpyrrolidine;methylsulfonylmethylbenzene;pentane.
What is the SMILES notation for butane;1-cyclopropyl-4-methylpiperidine;1,3-dimethylazetidine;2,2-dimethylbutane;2,2-dimethylpentane;1,4-dimethylpiperidine;ethylbenzene;1-ethyl-4-methylcyclohexane;1-ethyl-4-methylpiperidine;3-ethyloxetane;3-ethyloxolane;1-methoxybutane;1-methoxypropane;methylcyclobutane;4-methyl-1-propylpiperidine;(3R)-3-methyl-1-propylpyrrolidine;methylsulfonylmethylbenzene;pentane?
The canonical SMILES for butane;1-cyclopropyl-4-methylpiperidine;1,3-dimethylazetidine;2,2-dimethylbutane;2,2-dimethylpentane;1,4-dimethylpiperidine;ethylbenzene;1-ethyl-4-methylcyclohexane;1-ethyl-4-methylpiperidine;3-ethyloxetane;3-ethyloxolane;1-methoxybutane;1-methoxypropane;methylcyclobutane;4-methyl-1-propylpiperidine;(3R)-3-methyl-1-propylpyrrolidine;methylsulfonylmethylbenzene;pentane is CC1CCC1.CC1CCN(C)CC1.CC1CCN(C2CC2)CC1.CC1CN(C)C1.CCC(C)(C)C.CCC1CCC(C)CC1.CCC1CCOC1.CCC1COC1.CCCC.CCCC(C)(C)C.CCCCC.CCCCOC.CCCN1CCC(C)CC1.CCCN1CC[C@@H](C)C1.CCCOC.CCN1CCC(C)CC1.CCc1ccccc1.CS(=O)(=O)Cc1ccccc1.
What is the InChIKey of butane;1-cyclopropyl-4-methylpiperidine;1,3-dimethylazetidine;2,2-dimethylbutane;2,2-dimethylpentane;1,4-dimethylpiperidine;ethylbenzene;1-ethyl-4-methylcyclohexane;1-ethyl-4-methylpiperidine;3-ethyloxetane;3-ethyloxolane;1-methoxybutane;1-methoxypropane;methylcyclobutane;4-methyl-1-propylpiperidine;(3R)-3-methyl-1-propylpyrrolidine;methylsulfonylmethylbenzene;pentane?
The InChIKey is KGOJMVIKICEYBU-LQBXCQAFSA-N. The full InChI is InChI=1S/C9H17N.C9H19N.C9H18.2C8H17N.C8H10O2S.C8H10.C7H15N.C7H16.C6H12O.C6H14.C5H11N.C5H10O.C5H12O.C5H10.C5H12.C4H10O.C4H10/c1-8-4-6-10(7-5-8)9-2-3-9;1-3-6-10-7-4-9(2)5-8-10;2*1-3-9-6-4-8(2)5-7-9;1-3-5-9-6-4-8(2)7-9;1-11(9,10)7-8-5-3-2-4-6-8;1-2-8-6-4-3-5-7-8;1-7-3-5-8(2)6-4-7;1-5-6-7(2,3)4;1-2-6-3-4-7-5-6;1-5-6(2,3)4;1-5-3-6(2)4-5;1-2-5-3-6-4-5;1-3-4-5-6-2;1-5-3-2-4-5;1-3-5-4-2;1-3-4-5-2;1-3-4-2/h8-9H,2-7H2,1H3;9H,3-8H2,1-2H3;8-9H,3-7H2,1-2H3;2*8H,3-7H2,1-2H3;2-6H,7H2,1H3;3-7H,2H2,1H3;7H,3-6H2,1-2H3;5-6H2,1-4H3;6H,2-5H2,1H3;5H2,1-4H3;5H,3-4H2,1-2H3;5H,2-4H2,1H3;3-5H2,1-2H3;5H,2-4H2,1H3;3-5H2,1-2H3;3-4H2,1-2H3;3-4H2,1-2H3/t;;;;8-;;;;;;;;;;;;;/m....1............./s1.
What are the key properties of butane;1-cyclopropyl-4-methylpiperidine;1,3-dimethylazetidine;2,2-dimethylbutane;2,2-dimethylpentane;1,4-dimethylpiperidine;ethylbenzene;1-ethyl-4-methylcyclohexane;1-ethyl-4-methylpiperidine;3-ethyloxetane;3-ethyloxolane;1-methoxybutane;1-methoxypropane;methylcyclobutane;4-methyl-1-propylpiperidine;(3R)-3-methyl-1-propylpyrrolidine;methylsulfonylmethylbenzene;pentane?
butane;1-cyclopropyl-4-methylpiperidine;1,3-dimethylazetidine;2,2-dimethylbutane;2,2-dimethylpentane;1,4-dimethylpiperidine;ethylbenzene;1-ethyl-4-methylcyclohexane;1-ethyl-4-methylpiperidine;3-ethyloxetane;3-ethyloxolane;1-methoxybutane;1-methoxypropane;methylcyclobutane;4-methyl-1-propylpiperidine;(3R)-3-methyl-1-propylpyrrolidine;methylsulfonylmethylbenzene;pentane has a molecular weight of 1871.32 g/mol, XLogP of 32.14, 21 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for butane;1-cyclopropyl-4-methylpiperidine;1,3-dimethylazetidine;2,2-dimethylbutane;2,2-dimethylpentane;1,4-dimethylpiperidine;ethylbenzene;1-ethyl-4-methylcyclohexane;1-ethyl-4-methylpiperidine;3-ethyloxetane;3-ethyloxolane;1-methoxybutane;1-methoxypropane;methylcyclobutane;4-methyl-1-propylpiperidine;(3R)-3-methyl-1-propylpyrrolidine;methylsulfonylmethylbenzene;pentane is sourced from PubChem (CID 159128379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).