(3S)-3-(aminomethyl)-N-(2-hydroxypentyl)-5-methylhexanamide

C13H28N2O2 — CID 113495819

IUPAC(3S)-3-(aminomethyl)-N-(2-hydroxypentyl)-5-methylhexanamide
SMILESCCCC(O)CNC(=O)C[C@@H](CN)CC(C)C
InChIInChI=1S/C13H28N2O2/c1-4-5-12(16)9-15-13(17)7-11(8-14)6-10(2)3/h10-12,16H,4-9,14H2,1-3H3,(H,15,17)/t11-,12?/m0/s1
InChIKeyKPIWBOXIHXUOGM-PXYINDEMSA-N
MW244.38 g/mol
LogP1.27
Rot. Bonds9

About (3S)-3-(aminomethyl)-N-(2-hydroxypentyl)-5-methylhexanamide

(3S)-3-(aminomethyl)-N-(2-hydroxypentyl)-5-methylhexanamide (PubChem CID 113495819) has the molecular formula C13H28N2O2 and a molecular weight of 244.38 g/mol. Its IUPAC name is (3S)-3-(aminomethyl)-N-(2-hydroxypentyl)-5-methylhexanamide.

Molecular Properties

Compound Name(3S)-3-(aminomethyl)-N-(2-hydroxypentyl)-5-methylhexanamide
PubChem CID113495819
Molecular FormulaC13H28N2O2
Molecular Weight244.38 g/mol
Exact Mass244.22
IUPAC Name(3S)-3-(aminomethyl)-N-(2-hydroxypentyl)-5-methylhexanamide
SMILESCCCC(O)CNC(=O)C[C@@H](CN)CC(C)C
InChIInChI=1S/C13H28N2O2/c1-4-5-12(16)9-15-13(17)7-11(8-14)6-10(2)3/h10-12,16H,4-9,14H2,1-3H3,(H,15,17)/t11-,12?/m0/s1
InChIKeyKPIWBOXIHXUOGM-PXYINDEMSA-N
XLogP1.27
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.38
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-(aminomethyl)-N-(2-hydroxy-4-methylpentyl)-5-methylhexanamide
CID 107152937
(3S)-3-(aminomethyl)-N-(2-hydroxy-4-methylpentyl)-5-methylhexanamide
CID 107152919
3-(aminomethyl)-N-(2-hydroxy-4,4-dimethylpentyl)-5-methylhexanamide
CID 107152806
(3S)-3-(aminomethyl)-5-methyl-N-(2-methylsulfinylpropyl)hexanamide
CID 104865579
(3S)-3-(aminomethyl)-5-methyl-N-propylsulfonylhexanamide
CID 103307564
(3S)-3-(aminomethyl)-N-[2-ethyl-2-(hydroxymethyl)butyl]-5-methylhexanamide
CID 106255431
(3S)-3-(aminomethyl)-N-[2-(carbamoylamino)ethyl]-5-methylhexanamide
CID 83110554
6-amino-4-ethyl-N-(2-hydroxypentyl)hexanamide
CID 113495822
3-(aminomethyl)-N-[2-(ethylsulfamoyl)ethyl]-5-methylhexanamide
CID 106337101
3-(aminomethyl)-N-(2-ethyl-4-hydroxybutyl)pentanamide
CID 81080103
5-[[(3S)-3-(aminomethyl)-5-methylhexanoyl]amino]-2-methylpentanoic acid
CID 103870685
2-[[[3-(aminomethyl)-5-methylhexanoyl]amino]methyl]-2-ethylbutanoic acid
CID 115430292

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(aminomethyl)-N-(2-hydroxypentyl)-5-methylhexanamide?
The IUPAC name of (3S)-3-(aminomethyl)-N-(2-hydroxypentyl)-5-methylhexanamide (CID 113495819) is (3S)-3-(aminomethyl)-N-(2-hydroxypentyl)-5-methylhexanamide.
What is the SMILES notation for (3S)-3-(aminomethyl)-N-(2-hydroxypentyl)-5-methylhexanamide?
The canonical SMILES for (3S)-3-(aminomethyl)-N-(2-hydroxypentyl)-5-methylhexanamide is CCCC(O)CNC(=O)C[C@@H](CN)CC(C)C.
What is the InChIKey of (3S)-3-(aminomethyl)-N-(2-hydroxypentyl)-5-methylhexanamide?
The InChIKey is KPIWBOXIHXUOGM-PXYINDEMSA-N. The full InChI is InChI=1S/C13H28N2O2/c1-4-5-12(16)9-15-13(17)7-11(8-14)6-10(2)3/h10-12,16H,4-9,14H2,1-3H3,(H,15,17)/t11-,12?/m0/s1.
What are the key properties of (3S)-3-(aminomethyl)-N-(2-hydroxypentyl)-5-methylhexanamide?
(3S)-3-(aminomethyl)-N-(2-hydroxypentyl)-5-methylhexanamide has a molecular weight of 244.38 g/mol, XLogP of 1.27, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(aminomethyl)-N-(2-hydroxypentyl)-5-methylhexanamide is sourced from PubChem (CID 113495819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).