(3S)-3-(aminomethyl)-5-methyl-N-[(1S)-1-(4-methylphenyl)ethyl]hexanamide

C17H28N2O — CID 81355844

IUPAC(3S)-3-(aminomethyl)-5-methyl-N-[(1S)-1-(4-methylphenyl)ethyl]hexanamide
SMILESCc1ccc([C@H](C)NC(=O)C[C@@H](CN)CC(C)C)cc1
InChIInChI=1S/C17H28N2O/c1-12(2)9-15(11-18)10-17(20)19-14(4)16-7-5-13(3)6-8-16/h5-8,12,14-15H,9-11,18H2,1-4H3,(H,19,20)/t14-,15-/m0/s1
InChIKeyOVSCMGSPKVYFEN-GJZGRUSLSA-N
MW276.42 g/mol
LogP3.18
Rot. Bonds7

About (3S)-3-(aminomethyl)-5-methyl-N-[(1S)-1-(4-methylphenyl)ethyl]hexanamide

(3S)-3-(aminomethyl)-5-methyl-N-[(1S)-1-(4-methylphenyl)ethyl]hexanamide (PubChem CID 81355844) has the molecular formula C17H28N2O and a molecular weight of 276.42 g/mol. Its IUPAC name is (3S)-3-(aminomethyl)-5-methyl-N-[(1S)-1-(4-methylphenyl)ethyl]hexanamide.

Molecular Properties

Compound Name(3S)-3-(aminomethyl)-5-methyl-N-[(1S)-1-(4-methylphenyl)ethyl]hexanamide
PubChem CID81355844
Molecular FormulaC17H28N2O
Molecular Weight276.42 g/mol
Exact Mass276.22
IUPAC Name(3S)-3-(aminomethyl)-5-methyl-N-[(1S)-1-(4-methylphenyl)ethyl]hexanamide
SMILESCc1ccc([C@H](C)NC(=O)C[C@@H](CN)CC(C)C)cc1
InChIInChI=1S/C17H28N2O/c1-12(2)9-15(11-18)10-17(20)19-14(4)16-7-5-13(3)6-8-16/h5-8,12,14-15H,9-11,18H2,1-4H3,(H,19,20)/t14-,15-/m0/s1
InChIKeyOVSCMGSPKVYFEN-GJZGRUSLSA-N
XLogP3.18
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-3-(aminomethyl)-N-[(1S)-1-(4-methoxyphenyl)ethyl]-5-methylhexanamide
CID 81368816
5-methyl-3-[2-oxo-2-(1-phenylethylamino)ethyl]hexanoic acid
CID 59855513
5-amino-4-methyl-N-[1-(4-methylphenyl)ethyl]pentanamide
CID 82010904
(3S)-3-(aminomethyl)-N-[(1S)-1-(2-chlorophenyl)ethyl]-5-methylhexanamide
CID 81378546
2-amino-N-[2-[1-(4-methylphenyl)ethylamino]-2-oxoethyl]acetamide
CID 54861871
(3S)-3-amino-3-(4-methylphenyl)-N-[(1R)-1-phenylethyl]propanamide
CID 122368237
3-amino-2-methyl-N-[(1R)-1-(4-methylphenyl)ethyl]propanamide
CID 81356180
N-(1-amino-4-methylpentan-2-yl)-3-(4-methylphenyl)pentanamide
CID 119585731
3-methyl-N-[(1R)-1-(4-propan-2-ylphenyl)ethyl]butanamide
CID 51968699
2-(4-aminophenyl)-N-[1-(4-methylphenyl)ethyl]acetamide
CID 60927303
6-amino-4,4-dimethyl-N-[(1R)-1-(4-methylphenyl)ethyl]hexanamide
CID 81356680
4-amino-3-methyl-N-[(1S)-1-phenylethyl]butanamide
CID 70328531

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(aminomethyl)-5-methyl-N-[(1S)-1-(4-methylphenyl)ethyl]hexanamide?
The IUPAC name of (3S)-3-(aminomethyl)-5-methyl-N-[(1S)-1-(4-methylphenyl)ethyl]hexanamide (CID 81355844) is (3S)-3-(aminomethyl)-5-methyl-N-[(1S)-1-(4-methylphenyl)ethyl]hexanamide.
What is the SMILES notation for (3S)-3-(aminomethyl)-5-methyl-N-[(1S)-1-(4-methylphenyl)ethyl]hexanamide?
The canonical SMILES for (3S)-3-(aminomethyl)-5-methyl-N-[(1S)-1-(4-methylphenyl)ethyl]hexanamide is Cc1ccc([C@H](C)NC(=O)C[C@@H](CN)CC(C)C)cc1.
What is the InChIKey of (3S)-3-(aminomethyl)-5-methyl-N-[(1S)-1-(4-methylphenyl)ethyl]hexanamide?
The InChIKey is OVSCMGSPKVYFEN-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H28N2O/c1-12(2)9-15(11-18)10-17(20)19-14(4)16-7-5-13(3)6-8-16/h5-8,12,14-15H,9-11,18H2,1-4H3,(H,19,20)/t14-,15-/m0/s1.
What are the key properties of (3S)-3-(aminomethyl)-5-methyl-N-[(1S)-1-(4-methylphenyl)ethyl]hexanamide?
(3S)-3-(aminomethyl)-5-methyl-N-[(1S)-1-(4-methylphenyl)ethyl]hexanamide has a molecular weight of 276.42 g/mol, XLogP of 3.18, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(aminomethyl)-5-methyl-N-[(1S)-1-(4-methylphenyl)ethyl]hexanamide is sourced from PubChem (CID 81355844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).