(3S)-3-(aminomethyl)-N-[(1S)-1-(4-methoxyphenyl)ethyl]-5-methylhexanamide

C17H28N2O2 — CID 81368816

IUPAC(3S)-3-(aminomethyl)-N-[(1S)-1-(4-methoxyphenyl)ethyl]-5-methylhexanamide
SMILESCOc1ccc([C@H](C)NC(=O)C[C@@H](CN)CC(C)C)cc1
InChIInChI=1S/C17H28N2O2/c1-12(2)9-14(11-18)10-17(20)19-13(3)15-5-7-16(21-4)8-6-15/h5-8,12-14H,9-11,18H2,1-4H3,(H,19,20)/t13-,14-/m0/s1
InChIKeyNFUZIGHOZQWMSW-KBPBESRZSA-N
MW292.42 g/mol
LogP2.88
Rot. Bonds8

About (3S)-3-(aminomethyl)-N-[(1S)-1-(4-methoxyphenyl)ethyl]-5-methylhexanamide

(3S)-3-(aminomethyl)-N-[(1S)-1-(4-methoxyphenyl)ethyl]-5-methylhexanamide (PubChem CID 81368816) has the molecular formula C17H28N2O2 and a molecular weight of 292.42 g/mol. Its IUPAC name is (3S)-3-(aminomethyl)-N-[(1S)-1-(4-methoxyphenyl)ethyl]-5-methylhexanamide.

Molecular Properties

Compound Name(3S)-3-(aminomethyl)-N-[(1S)-1-(4-methoxyphenyl)ethyl]-5-methylhexanamide
PubChem CID81368816
Molecular FormulaC17H28N2O2
Molecular Weight292.42 g/mol
Exact Mass292.22
IUPAC Name(3S)-3-(aminomethyl)-N-[(1S)-1-(4-methoxyphenyl)ethyl]-5-methylhexanamide
SMILESCOc1ccc([C@H](C)NC(=O)C[C@@H](CN)CC(C)C)cc1
InChIInChI=1S/C17H28N2O2/c1-12(2)9-14(11-18)10-17(20)19-13(3)15-5-7-16(21-4)8-6-15/h5-8,12-14H,9-11,18H2,1-4H3,(H,19,20)/t13-,14-/m0/s1
InChIKeyNFUZIGHOZQWMSW-KBPBESRZSA-N
XLogP2.88
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-(aminomethyl)-5-methyl-N-[(1S)-1-(4-methylphenyl)ethyl]hexanamide
CID 81355844
3-amino-N-[(1S)-1-(4-methoxyphenyl)ethyl]butanamide
CID 81363998
2-amino-N-[(1R)-1-(4-methoxyphenyl)ethyl]acetamide
CID 81364080
2-(4-methoxyphenyl)-N-[(1R)-1-(4-methoxyphenyl)ethyl]acetamide
CID 94843836
4-amino-N-[(1S)-1-(4-methoxyphenyl)ethyl]butanamide
CID 81364090
2-amino-N-[(1R)-1-(4-methoxyphenyl)ethyl]-4-methylpentanamide
CID 81370961
N-[(1R)-1-(4-methoxyphenyl)ethyl]-3,3-diphenylpropanamide
CID 28572588
3-amino-N-[(1R)-1-(4-methoxyphenyl)ethyl]-2-methylpropanamide
CID 81363654
2-bromo-N-[(1S)-1-(4-methoxyphenyl)ethyl]acetamide
CID 81370298
N-[(1R)-1-(4-fluorophenyl)ethyl]-2-(4-methoxyphenyl)acetamide
CID 2713156
5-methyl-3-[2-oxo-2-(1-phenylethylamino)ethyl]hexanoic acid
CID 59855513
(3S)-3-(aminomethyl)-N-[(1S)-1-(2-chlorophenyl)ethyl]-5-methylhexanamide
CID 81378546

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(aminomethyl)-N-[(1S)-1-(4-methoxyphenyl)ethyl]-5-methylhexanamide?
The IUPAC name of (3S)-3-(aminomethyl)-N-[(1S)-1-(4-methoxyphenyl)ethyl]-5-methylhexanamide (CID 81368816) is (3S)-3-(aminomethyl)-N-[(1S)-1-(4-methoxyphenyl)ethyl]-5-methylhexanamide.
What is the SMILES notation for (3S)-3-(aminomethyl)-N-[(1S)-1-(4-methoxyphenyl)ethyl]-5-methylhexanamide?
The canonical SMILES for (3S)-3-(aminomethyl)-N-[(1S)-1-(4-methoxyphenyl)ethyl]-5-methylhexanamide is COc1ccc([C@H](C)NC(=O)C[C@@H](CN)CC(C)C)cc1.
What is the InChIKey of (3S)-3-(aminomethyl)-N-[(1S)-1-(4-methoxyphenyl)ethyl]-5-methylhexanamide?
The InChIKey is NFUZIGHOZQWMSW-KBPBESRZSA-N. The full InChI is InChI=1S/C17H28N2O2/c1-12(2)9-14(11-18)10-17(20)19-13(3)15-5-7-16(21-4)8-6-15/h5-8,12-14H,9-11,18H2,1-4H3,(H,19,20)/t13-,14-/m0/s1.
What are the key properties of (3S)-3-(aminomethyl)-N-[(1S)-1-(4-methoxyphenyl)ethyl]-5-methylhexanamide?
(3S)-3-(aminomethyl)-N-[(1S)-1-(4-methoxyphenyl)ethyl]-5-methylhexanamide has a molecular weight of 292.42 g/mol, XLogP of 2.88, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(aminomethyl)-N-[(1S)-1-(4-methoxyphenyl)ethyl]-5-methylhexanamide is sourced from PubChem (CID 81368816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).