(3S)-3-(aminomethyl)-N-[2-ethyl-2-(hydroxymethyl)butyl]-5-methylhexanamide

C15H32N2O2 — CID 106255431

IUPAC(3S)-3-(aminomethyl)-N-[2-ethyl-2-(hydroxymethyl)butyl]-5-methylhexanamide
SMILESCCC(CC)(CO)CNC(=O)C[C@@H](CN)CC(C)C
InChIInChI=1S/C15H32N2O2/c1-5-15(6-2,11-18)10-17-14(19)8-13(9-16)7-12(3)4/h12-13,18H,5-11,16H2,1-4H3,(H,17,19)/t13-/m0/s1
InChIKeyKZYPVRTVGAHAHG-ZDUSSCGKSA-N
MW272.43 g/mol
LogP1.91
Rot. Bonds10

About (3S)-3-(aminomethyl)-N-[2-ethyl-2-(hydroxymethyl)butyl]-5-methylhexanamide

(3S)-3-(aminomethyl)-N-[2-ethyl-2-(hydroxymethyl)butyl]-5-methylhexanamide (PubChem CID 106255431) has the molecular formula C15H32N2O2 and a molecular weight of 272.43 g/mol. Its IUPAC name is (3S)-3-(aminomethyl)-N-[2-ethyl-2-(hydroxymethyl)butyl]-5-methylhexanamide.

Molecular Properties

Compound Name(3S)-3-(aminomethyl)-N-[2-ethyl-2-(hydroxymethyl)butyl]-5-methylhexanamide
PubChem CID106255431
Molecular FormulaC15H32N2O2
Molecular Weight272.43 g/mol
Exact Mass272.25
IUPAC Name(3S)-3-(aminomethyl)-N-[2-ethyl-2-(hydroxymethyl)butyl]-5-methylhexanamide
SMILESCCC(CC)(CO)CNC(=O)C[C@@H](CN)CC(C)C
InChIInChI=1S/C15H32N2O2/c1-5-15(6-2,11-18)10-17-14(19)8-13(9-16)7-12(3)4/h12-13,18H,5-11,16H2,1-4H3,(H,17,19)/t13-/m0/s1
InChIKeyKZYPVRTVGAHAHG-ZDUSSCGKSA-N
XLogP1.91
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.43
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-hydroxyethyl)-3,5,5-trimethylhexanamide
CID 43501033
2-cyclopentyl-N-(3-hydroxy-4,4-dimethylpentyl)acetamide
CID 71787570
2-cyclopentyl-N-[(3S)-3-hydroxy-4,4-dimethylpentyl]acetamide
CID 95984589
N-(2,2-difluoro-3-hydroxypropyl)-3,5,5-trimethylhexanamide
CID 104857975
6-amino-N-(2,2-difluoro-3-hydroxypropyl)-4,4-dimethylhexanamide
CID 106176593
6-amino-N-(2,2-difluoro-3-hydroxypropyl)-4-methylhexanamide
CID 106176663
2-[1-(aminomethyl)cyclobutyl]-N-(2,2-difluoro-3-hydroxypropyl)acetamide
CID 106176814
4-(2-aminoethyl)-N-(2,2-difluoro-3-hydroxypropyl)-5,5-dimethylhexanamide
CID 106176997
3-(aminomethyl)-N-(2,2-difluoro-3-hydroxypropyl)-5-methylhexanamide
CID 114154232
6-amino-N-(2,2-difluoro-3-hydroxypropyl)-4-ethylhexanamide
CID 114154240
(3S)-3-(aminomethyl)-N-(2,2-difluoro-3-hydroxypropyl)-5-methylhexanamide
CID 114154244
N-(2,2-difluoro-3-hydroxypropyl)-2-methyl-2-piperidin-3-ylpropanamide
CID 114154248

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(aminomethyl)-N-[2-ethyl-2-(hydroxymethyl)butyl]-5-methylhexanamide?
The IUPAC name of (3S)-3-(aminomethyl)-N-[2-ethyl-2-(hydroxymethyl)butyl]-5-methylhexanamide (CID 106255431) is (3S)-3-(aminomethyl)-N-[2-ethyl-2-(hydroxymethyl)butyl]-5-methylhexanamide.
What is the SMILES notation for (3S)-3-(aminomethyl)-N-[2-ethyl-2-(hydroxymethyl)butyl]-5-methylhexanamide?
The canonical SMILES for (3S)-3-(aminomethyl)-N-[2-ethyl-2-(hydroxymethyl)butyl]-5-methylhexanamide is CCC(CC)(CO)CNC(=O)C[C@@H](CN)CC(C)C.
What is the InChIKey of (3S)-3-(aminomethyl)-N-[2-ethyl-2-(hydroxymethyl)butyl]-5-methylhexanamide?
The InChIKey is KZYPVRTVGAHAHG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H32N2O2/c1-5-15(6-2,11-18)10-17-14(19)8-13(9-16)7-12(3)4/h12-13,18H,5-11,16H2,1-4H3,(H,17,19)/t13-/m0/s1.
What are the key properties of (3S)-3-(aminomethyl)-N-[2-ethyl-2-(hydroxymethyl)butyl]-5-methylhexanamide?
(3S)-3-(aminomethyl)-N-[2-ethyl-2-(hydroxymethyl)butyl]-5-methylhexanamide has a molecular weight of 272.43 g/mol, XLogP of 1.91, 10 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-ethyl-2-(hydroxymethyl)butyl]-5-methylhexanamide is sourced from PubChem (CID 106255431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).