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

C78H159N3O11S — CID 161333302

IUPACbutan-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
SMILESCC1CCC(CO)CC1.CC1CCN(C)CC1.CC1CN(C)C1.CC1CNC1.CCC(C)(C)O.CCC1CCOC1.CCC1COC1.CCCC(C)(C)O.CCCCO.CCCCOC.CCCO.CCCOC.CCc1ccccc1.CS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C8H10O2S.C8H16O.C8H10.C7H15N.C6H12O.C6H14O.C5H11N.C5H10O.2C5H12O.C4H9N.2C4H10O.C3H8O/c1-11(9,10)7-8-5-3-2-4-6-8;1-7-2-4-8(6-9)5-3-7;1-2-8-6-4-3-5-7-8;1-7-3-5-8(2)6-4-7;1-2-6-3-4-7-5-6;1-4-5-6(2,3)7;1-5-3-6(2)4-5;1-2-5-3-6-4-5;1-4-5(2,3)6;1-3-4-5-6-2;1-4-2-5-3-4;1-3-4-5-2;1-2-3-4-5;1-2-3-4/h2-6H,7H2,1H3;7-9H,2-6H2,1H3;3-7H,2H2,1H3;7H,3-6H2,1-2H3;6H,2-5H2,1H3;7H,4-5H2,1-3H3;5H,3-4H2,1-2H3;5H,2-4H2,1H3;6H,4H2,1-3H3;3-5H2,1-2H3;4-5H,2-3H2,1H3;3-4H2,1-2H3;5H,2-4H2,1H3;4H,2-3H2,1H3
InChIKeyVLRXDJOQXWQQBB-UHFFFAOYSA-N
MW1347.21 g/mol
LogP16.27
Rot. Bonds17

About 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

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 (PubChem CID 161333302) has the molecular formula C78H159N3O11S and a molecular weight of 1347.21 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebutan-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
PubChem CID161333302
Molecular FormulaC78H159N3O11S
Molecular Weight1347.21 g/mol
Exact Mass1346.17
IUPAC Namebutan-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
SMILESCC1CCC(CO)CC1.CC1CCN(C)CC1.CC1CN(C)C1.CC1CNC1.CCC(C)(C)O.CCC1CCOC1.CCC1COC1.CCCC(C)(C)O.CCCCO.CCCCOC.CCCO.CCCOC.CCc1ccccc1.CS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C8H10O2S.C8H16O.C8H10.C7H15N.C6H12O.C6H14O.C5H11N.C5H10O.2C5H12O.C4H9N.2C4H10O.C3H8O/c1-11(9,10)7-8-5-3-2-4-6-8;1-7-2-4-8(6-9)5-3-7;1-2-8-6-4-3-5-7-8;1-7-3-5-8(2)6-4-7;1-2-6-3-4-7-5-6;1-4-5-6(2,3)7;1-5-3-6(2)4-5;1-2-5-3-6-4-5;1-4-5(2,3)6;1-3-4-5-6-2;1-4-2-5-3-4;1-3-4-5-2;1-2-3-4-5;1-2-3-4/h2-6H,7H2,1H3;7-9H,2-6H2,1H3;3-7H,2H2,1H3;7H,3-6H2,1-2H3;6H,2-5H2,1H3;7H,4-5H2,1-3H3;5H,3-4H2,1-2H3;5H,2-4H2,1H3;6H,4H2,1-3H3;3-5H2,1-2H3;4-5H,2-3H2,1H3;3-4H2,1-2H3;5H,2-4H2,1H3;4H,2-3H2,1H3
InChIKeyVLRXDJOQXWQQBB-UHFFFAOYSA-N
XLogP16.27
TPSA190.72 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms93
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001347.21
LogP ≤ 516.27
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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;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
N-[2-(4-ethylphenyl)-2-methylpropyl]-1-[(3R)-oxolan-3-yl]methanesulfonamide
CID 96563422
2-(3-benzylsulfonylpropyl)-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109383513
4-benzyltetradecan-4-yl morpholin-4-yl hydrogen phosphate
CID 57254117
1-benzylsulfonyl-2-(2-methylbutan-2-yl)pyrrolidine
CID 59852632
1,2-dimethylpyrrolidine;phenylmethanesulfonic acid
CID 174758648
N-benzylsulfonyl-4-butylmorpholine-3-carboxamide
CID 119051162
2-methyl-4-oxo-4-(oxolan-3-ylmethylamino)-2-phenylbutanoic acid
CID 60919544
benzenesulfonic acid;butan-1-ol
CID 174774031
ethane;(3S,4S,5R)-4-(4-ethylphenyl)-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-ol;(3S,5R)-4-hydroxy-3,5-dimethylmorpholine;molecular hydrogen
CID 143300262
2-benzyl-2-[2-(3-methoxypropoxy)ethyl]propane-1,3-diol
CID 103185079

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1CCC(CO)CC1.CC1CCN(C)CC1.CC1CN(C)C1.CC1CNC1.CCC(C)(C)O.CCC1CCOC1.CCC1COC1.CCCC(C)(C)O.CCCCO.CCCCOC.CCCO.CCCOC.CCc1ccccc1.CS(=O)(=O)Cc1ccccc1.
What is the InChIKey of 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?
The InChIKey is VLRXDJOQXWQQBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O2S.C8H16O.C8H10.C7H15N.C6H12O.C6H14O.C5H11N.C5H10O.2C5H12O.C4H9N.2C4H10O.C3H8O/c1-11(9,10)7-8-5-3-2-4-6-8;1-7-2-4-8(6-9)5-3-7;1-2-8-6-4-3-5-7-8;1-7-3-5-8(2)6-4-7;1-2-6-3-4-7-5-6;1-4-5-6(2,3)7;1-5-3-6(2)4-5;1-2-5-3-6-4-5;1-4-5(2,3)6;1-3-4-5-6-2;1-4-2-5-3-4;1-3-4-5-2;1-2-3-4-5;1-2-3-4/h2-6H,7H2,1H3;7-9H,2-6H2,1H3;3-7H,2H2,1H3;7H,3-6H2,1-2H3;6H,2-5H2,1H3;7H,4-5H2,1-3H3;5H,3-4H2,1-2H3;5H,2-4H2,1H3;6H,4H2,1-3H3;3-5H2,1-2H3;4-5H,2-3H2,1H3;3-4H2,1-2H3;5H,2-4H2,1H3;4H,2-3H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 1347.21 g/mol, XLogP of 16.27, 17 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161333302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).