(3S)-3-(methylamino)-4-phenylbutanenitrile;hydrochloride

C11H15ClN2 — CID 67248079

IUPAC(3S)-3-(methylamino)-4-phenylbutanenitrile;hydrochloride
SMILESCN[C@H](CC#N)Cc1ccccc1.Cl
InChIInChI=1S/C11H14N2.ClH/c1-13-11(7-8-12)9-10-5-3-2-4-6-10;/h2-6,11,13H,7,9H2,1H3;1H/t11-;/m1./s1
InChIKeyKXXSJQGPHCWUCL-RFVHGSKJSA-N
MW210.71 g/mol
LogP2.15
Rot. Bonds4

About (3S)-3-(methylamino)-4-phenylbutanenitrile;hydrochloride

(3S)-3-(methylamino)-4-phenylbutanenitrile;hydrochloride (PubChem CID 67248079) has the molecular formula C11H15ClN2 and a molecular weight of 210.71 g/mol. Its IUPAC name is (3S)-3-(methylamino)-4-phenylbutanenitrile;hydrochloride.

Molecular Properties

Compound Name(3S)-3-(methylamino)-4-phenylbutanenitrile;hydrochloride
PubChem CID67248079
Molecular FormulaC11H15ClN2
Molecular Weight210.71 g/mol
Exact Mass210.09
IUPAC Name(3S)-3-(methylamino)-4-phenylbutanenitrile;hydrochloride
SMILESCN[C@H](CC#N)Cc1ccccc1.Cl
InChIInChI=1S/C11H14N2.ClH/c1-13-11(7-8-12)9-10-5-3-2-4-6-10;/h2-6,11,13H,7,9H2,1H3;1H/t11-;/m1./s1
InChIKeyKXXSJQGPHCWUCL-RFVHGSKJSA-N
XLogP2.15
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.71
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(methylamino)-4-phenylbutanenitrile;hydrochloride
CID 67248080
N-methyl-1-phenylhex-4-yn-2-amine
CID 62310382
N-methyl-1,4-diphenylbutan-2-amine
CID 57128066
N-methyl-1-phenyldecan-2-amine
CID 63412341
3,4-diphenylbutanenitrile
CID 57019380
3-(1-phenylbutan-2-ylamino)propanenitrile
CID 79007282
N-methyl-1-phenyl-4-propoxybutan-2-amine
CID 105084507
acetaldehyde;N-methyl-1-phenylbutan-2-amine
CID 156726962
ethane;3-(methylamino)-4-phenylbutanal
CID 91231416
5-ethoxy-N-methyl-1-phenylpentan-2-amine
CID 105084642
(3R)-3-benzyl-4-hydroxybutanenitrile
CID 11126787
2-benzyl-3-methylbutanenitrile;N-methylmethanamine
CID 21389679

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(methylamino)-4-phenylbutanenitrile;hydrochloride?
The IUPAC name of (3S)-3-(methylamino)-4-phenylbutanenitrile;hydrochloride (CID 67248079) is (3S)-3-(methylamino)-4-phenylbutanenitrile;hydrochloride.
What is the SMILES notation for (3S)-3-(methylamino)-4-phenylbutanenitrile;hydrochloride?
The canonical SMILES for (3S)-3-(methylamino)-4-phenylbutanenitrile;hydrochloride is CN[C@H](CC#N)Cc1ccccc1.Cl.
What is the InChIKey of (3S)-3-(methylamino)-4-phenylbutanenitrile;hydrochloride?
The InChIKey is KXXSJQGPHCWUCL-RFVHGSKJSA-N. The full InChI is InChI=1S/C11H14N2.ClH/c1-13-11(7-8-12)9-10-5-3-2-4-6-10;/h2-6,11,13H,7,9H2,1H3;1H/t11-;/m1./s1.
What are the key properties of (3S)-3-(methylamino)-4-phenylbutanenitrile;hydrochloride?
(3S)-3-(methylamino)-4-phenylbutanenitrile;hydrochloride has a molecular weight of 210.71 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(methylamino)-4-phenylbutanenitrile;hydrochloride is sourced from PubChem (CID 67248079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).