N-[(2S)-2-amino-3-methylbutyl]-4-cyanobenzamide;hydrochloride

C13H18ClN3O — CID 69484483

IUPACN-[(2S)-2-amino-3-methylbutyl]-4-cyanobenzamide;hydrochloride
SMILESCC(C)[C@H](N)CNC(=O)c1ccc(C#N)cc1.Cl
InChIInChI=1S/C13H17N3O.ClH/c1-9(2)12(15)8-16-13(17)11-5-3-10(7-14)4-6-11;/h3-6,9,12H,8,15H2,1-2H3,(H,16,17);1H/t12-;/m1./s1
InChIKeyFHICVQJBOVLXIC-UTONKHPSSA-N
MW267.76 g/mol
LogP1.69
Rot. Bonds4

About N-[(2S)-2-amino-3-methylbutyl]-4-cyanobenzamide;hydrochloride

N-[(2S)-2-amino-3-methylbutyl]-4-cyanobenzamide;hydrochloride (PubChem CID 69484483) has the molecular formula C13H18ClN3O and a molecular weight of 267.76 g/mol. Its IUPAC name is N-[(2S)-2-amino-3-methylbutyl]-4-cyanobenzamide;hydrochloride.

Molecular Properties

Compound NameN-[(2S)-2-amino-3-methylbutyl]-4-cyanobenzamide;hydrochloride
PubChem CID69484483
Molecular FormulaC13H18ClN3O
Molecular Weight267.76 g/mol
Exact Mass267.11
IUPAC NameN-[(2S)-2-amino-3-methylbutyl]-4-cyanobenzamide;hydrochloride
SMILESCC(C)[C@H](N)CNC(=O)c1ccc(C#N)cc1.Cl
InChIInChI=1S/C13H17N3O.ClH/c1-9(2)12(15)8-16-13(17)11-5-3-10(7-14)4-6-11;/h3-6,9,12H,8,15H2,1-2H3,(H,16,17);1H/t12-;/m1./s1
InChIKeyFHICVQJBOVLXIC-UTONKHPSSA-N
XLogP1.69
TPSA78.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-aminopropyl)-4-cyanobenzamide
CID 63732512
4-cyano-N-(2,2-diethoxyethyl)benzamide
CID 78909770
4-cyano-N-(2-pyrrolidin-1-ylpropyl)benzamide
CID 47026894
4-cyano-N-(2-propoxybutyl)benzamide
CID 142176975
(3S)-3-[[(4-cyanobenzoyl)amino]methyl]-5-methylhexanoic acid
CID 65492868
4-cyano-N-(5-methylhexyl)benzamide
CID 79003058
N-[(4-cyanophenyl)methyl]-4-propan-2-ylbenzamide
CID 46591553
4-cyano-N-[2-(4-cyanophenyl)-2-oxoethyl]benzamide
CID 10859192
4-cyano-N-[6-[(4-cyanobenzoyl)amino]hexyl]benzamide
CID 137466862
4-cyano-N-[2-(diethylamino)-2-phenylethyl]benzamide
CID 46654174
N-(1-bromopropan-2-yl)-4-cyanobenzamide
CID 114310444
N-[(2S)-butan-2-yl]sulfonyl-4-cyanobenzamide
CID 97351290

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-amino-3-methylbutyl]-4-cyanobenzamide;hydrochloride?
The IUPAC name of N-[(2S)-2-amino-3-methylbutyl]-4-cyanobenzamide;hydrochloride (CID 69484483) is N-[(2S)-2-amino-3-methylbutyl]-4-cyanobenzamide;hydrochloride.
What is the SMILES notation for N-[(2S)-2-amino-3-methylbutyl]-4-cyanobenzamide;hydrochloride?
The canonical SMILES for N-[(2S)-2-amino-3-methylbutyl]-4-cyanobenzamide;hydrochloride is CC(C)[C@H](N)CNC(=O)c1ccc(C#N)cc1.Cl.
What is the InChIKey of N-[(2S)-2-amino-3-methylbutyl]-4-cyanobenzamide;hydrochloride?
The InChIKey is FHICVQJBOVLXIC-UTONKHPSSA-N. The full InChI is InChI=1S/C13H17N3O.ClH/c1-9(2)12(15)8-16-13(17)11-5-3-10(7-14)4-6-11;/h3-6,9,12H,8,15H2,1-2H3,(H,16,17);1H/t12-;/m1./s1.
What are the key properties of N-[(2S)-2-amino-3-methylbutyl]-4-cyanobenzamide;hydrochloride?
N-[(2S)-2-amino-3-methylbutyl]-4-cyanobenzamide;hydrochloride has a molecular weight of 267.76 g/mol, XLogP of 1.69, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-amino-3-methylbutyl]-4-cyanobenzamide;hydrochloride is sourced from PubChem (CID 69484483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).