2,3-dihydro-1H-inden-2-amine;2,4-dimethylbenzenethiol;ethenamine;methanamine;methanol;1-methylpyrrolidin-2-ol;pentane

C31H58N4O2S — CID 142585302

IUPAC2,3-dihydro-1H-inden-2-amine;2,4-dimethylbenzenethiol;ethenamine;methanamine;methanol;1-methylpyrrolidin-2-ol;pentane
SMILESC=CN.CCCCC.CN.CN1CCCC1O.CO.Cc1ccc(S)c(C)c1.NC1Cc2ccccc2C1
InChIInChI=1S/C9H11N.C8H10S.C5H11NO.C5H12.C2H5N.CH5N.CH4O/c10-9-5-7-3-1-2-4-8(7)6-9;1-6-3-4-8(9)7(2)5-6;1-6-4-2-3-5(6)7;1-3-5-4-2;1-2-3;2*1-2/h1-4,9H,5-6,10H2;3-5,9H,1-2H3;5,7H,2-4H2,1H3;3-5H2,1-2H3;2H,1,3H2;2H2,1H3;2H,1H3
InChIKeyIUDDOAIGWSPYTA-UHFFFAOYSA-N
MW550.90 g/mol
LogP5.20
Rot. Bonds2

About 2,3-dihydro-1H-inden-2-amine;2,4-dimethylbenzenethiol;ethenamine;methanamine;methanol;1-methylpyrrolidin-2-ol;pentane

2,3-dihydro-1H-inden-2-amine;2,4-dimethylbenzenethiol;ethenamine;methanamine;methanol;1-methylpyrrolidin-2-ol;pentane (PubChem CID 142585302) has the molecular formula C31H58N4O2S and a molecular weight of 550.90 g/mol. Its IUPAC name is 2,3-dihydro-1H-inden-2-amine;2,4-dimethylbenzenethiol;ethenamine;methanamine;methanol;1-methylpyrrolidin-2-ol;pentane.

Molecular Properties

Compound Name2,3-dihydro-1H-inden-2-amine;2,4-dimethylbenzenethiol;ethenamine;methanamine;methanol;1-methylpyrrolidin-2-ol;pentane
PubChem CID142585302
Molecular FormulaC31H58N4O2S
Molecular Weight550.90 g/mol
Exact Mass550.43
IUPAC Name2,3-dihydro-1H-inden-2-amine;2,4-dimethylbenzenethiol;ethenamine;methanamine;methanol;1-methylpyrrolidin-2-ol;pentane
SMILESC=CN.CCCCC.CN.CN1CCCC1O.CO.Cc1ccc(S)c(C)c1.NC1Cc2ccccc2C1
InChIInChI=1S/C9H11N.C8H10S.C5H11NO.C5H12.C2H5N.CH5N.CH4O/c10-9-5-7-3-1-2-4-8(7)6-9;1-6-3-4-8(9)7(2)5-6;1-6-4-2-3-5(6)7;1-3-5-4-2;1-2-3;2*1-2/h1-4,9H,5-6,10H2;3-5,9H,1-2H3;5,7H,2-4H2,1H3;3-5H2,1-2H3;2H,1,3H2;2H2,1H3;2H,1H3
InChIKeyIUDDOAIGWSPYTA-UHFFFAOYSA-N
XLogP5.20
TPSA121.76 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500550.90
LogP ≤ 55.20
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

buta-1,3-diene;ethane;1-fluorobutane;5-methyl-2,3-dihydro-1H-inden-2-amine
CID 162687899
2,3-dihydro-1H-inden-2-amine;ethane
CID 142154792
2-(2,5-dimethylphenyl)-1-methylpyrrolidine;ethane
CID 90801610
1-butyl-3-(2,4-dimethylphenyl)-4-[3-(hydroxymethyl)piperidin-1-yl]pyrrole-2,5-dione
CID 110578468
2,3-dihydro-1H-inden-2-yl-(2,4-dimethylphenyl)methanol
CID 65410977
(2S)-1-methyl-2-(3-methylphenyl)pyrrolidine
CID 102036806
N-(2-amino-2,3-dihydro-1H-inden-1-yl)nonanamide
CID 65426628
4-butyl-1-(4-methylphenyl)piperidine
CID 54491585
2-(2-fluoro-5-methylphenyl)-1-propylpiperidin-3-amine
CID 114055150
2-(2,4-dimethylphenyl)-2-(1-propylpiperidin-4-yl)ethanamine
CID 83972813
1,2,3,4-tetrahydronaphthalen-2-yl-(2,4,6-trimethylphenyl)methanamine
CID 107126496
2-cyclopentyl-1-(2,4-dimethylphenyl)ethanamine
CID 43825536

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1H-inden-2-amine;2,4-dimethylbenzenethiol;ethenamine;methanamine;methanol;1-methylpyrrolidin-2-ol;pentane?
The IUPAC name of 2,3-dihydro-1H-inden-2-amine;2,4-dimethylbenzenethiol;ethenamine;methanamine;methanol;1-methylpyrrolidin-2-ol;pentane (CID 142585302) is 2,3-dihydro-1H-inden-2-amine;2,4-dimethylbenzenethiol;ethenamine;methanamine;methanol;1-methylpyrrolidin-2-ol;pentane.
What is the SMILES notation for 2,3-dihydro-1H-inden-2-amine;2,4-dimethylbenzenethiol;ethenamine;methanamine;methanol;1-methylpyrrolidin-2-ol;pentane?
The canonical SMILES for 2,3-dihydro-1H-inden-2-amine;2,4-dimethylbenzenethiol;ethenamine;methanamine;methanol;1-methylpyrrolidin-2-ol;pentane is C=CN.CCCCC.CN.CN1CCCC1O.CO.Cc1ccc(S)c(C)c1.NC1Cc2ccccc2C1.
What is the InChIKey of 2,3-dihydro-1H-inden-2-amine;2,4-dimethylbenzenethiol;ethenamine;methanamine;methanol;1-methylpyrrolidin-2-ol;pentane?
The InChIKey is IUDDOAIGWSPYTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N.C8H10S.C5H11NO.C5H12.C2H5N.CH5N.CH4O/c10-9-5-7-3-1-2-4-8(7)6-9;1-6-3-4-8(9)7(2)5-6;1-6-4-2-3-5(6)7;1-3-5-4-2;1-2-3;2*1-2/h1-4,9H,5-6,10H2;3-5,9H,1-2H3;5,7H,2-4H2,1H3;3-5H2,1-2H3;2H,1,3H2;2H2,1H3;2H,1H3.
What are the key properties of 2,3-dihydro-1H-inden-2-amine;2,4-dimethylbenzenethiol;ethenamine;methanamine;methanol;1-methylpyrrolidin-2-ol;pentane?
2,3-dihydro-1H-inden-2-amine;2,4-dimethylbenzenethiol;ethenamine;methanamine;methanol;1-methylpyrrolidin-2-ol;pentane has a molecular weight of 550.90 g/mol, XLogP of 5.20, 2 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1H-inden-2-amine;2,4-dimethylbenzenethiol;ethenamine;methanamine;methanol;1-methylpyrrolidin-2-ol;pentane is sourced from PubChem (CID 142585302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).