4-[(1S)-1-amino-3-hydroxypropyl]benzonitrile;hydrochloride

C10H13ClN2O — CID 171217708

IUPAC4-[(1S)-1-amino-3-hydroxypropyl]benzonitrile;hydrochloride
SMILESCl.N#Cc1ccc([C@@H](N)CCO)cc1
InChIInChI=1S/C10H12N2O.ClH/c11-7-8-1-3-9(4-2-8)10(12)5-6-13;/h1-4,10,13H,5-6,12H2;1H/t10-;/m0./s1
InChIKeyLNPVEFBOKVQNLR-PPHPATTJSA-N
MW212.68 g/mol
LogP1.36
Rot. Bonds3

About 4-[(1S)-1-amino-3-hydroxypropyl]benzonitrile;hydrochloride

4-[(1S)-1-amino-3-hydroxypropyl]benzonitrile;hydrochloride (PubChem CID 171217708) has the molecular formula C10H13ClN2O and a molecular weight of 212.68 g/mol. Its IUPAC name is 4-[(1S)-1-amino-3-hydroxypropyl]benzonitrile;hydrochloride.

Molecular Properties

Compound Name4-[(1S)-1-amino-3-hydroxypropyl]benzonitrile;hydrochloride
PubChem CID171217708
Molecular FormulaC10H13ClN2O
Molecular Weight212.68 g/mol
Exact Mass212.07
IUPAC Name4-[(1S)-1-amino-3-hydroxypropyl]benzonitrile;hydrochloride
SMILESCl.N#Cc1ccc([C@@H](N)CCO)cc1
InChIInChI=1S/C10H12N2O.ClH/c11-7-8-1-3-9(4-2-8)10(12)5-6-13;/h1-4,10,13H,5-6,12H2;1H/t10-;/m0./s1
InChIKeyLNPVEFBOKVQNLR-PPHPATTJSA-N
XLogP1.36
TPSA70.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.68
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(1S)-1-amino-3-fluoropropyl]benzonitrile;hydrochloride
CID 171217694
4-[(1S)-1,4-diaminobutyl]benzonitrile;hydrochloride
CID 171217680
(3R)-3-amino-3-(4-aminophenyl)propan-1-ol
CID 25417365
5-(1-amino-3-hydroxypropyl)pyridine-2-carbonitrile
CID 55293167
4-(1-amino-3-hydroxypropyl)-3-fluorobenzonitrile
CID 55298049
4-amino-3-[(1S)-1-amino-3-hydroxypropyl]benzonitrile
CID 130699567
3-amino-3-(4-chlorophenyl)propan-1-ol
CID 17039435
3-amino-3-[4-(4-methylphenyl)phenyl]propan-1-ol;hydrochloride
CID 170875108
3-amino-3-(4-phenylphenyl)propan-1-ol;hydrochloride
CID 170874439
4-[(1R)-1-amino-3,3-difluoropropyl]benzonitrile
CID 131626102
4-[(1S)-1-amino-3-methylbut-3-enyl]benzonitrile
CID 130817356
(3R)-3-amino-3-(4-nitrophenyl)propan-1-ol;hydrochloride
CID 171198277

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-amino-3-hydroxypropyl]benzonitrile;hydrochloride?
The IUPAC name of 4-[(1S)-1-amino-3-hydroxypropyl]benzonitrile;hydrochloride (CID 171217708) is 4-[(1S)-1-amino-3-hydroxypropyl]benzonitrile;hydrochloride.
What is the SMILES notation for 4-[(1S)-1-amino-3-hydroxypropyl]benzonitrile;hydrochloride?
The canonical SMILES for 4-[(1S)-1-amino-3-hydroxypropyl]benzonitrile;hydrochloride is Cl.N#Cc1ccc([C@@H](N)CCO)cc1.
What is the InChIKey of 4-[(1S)-1-amino-3-hydroxypropyl]benzonitrile;hydrochloride?
The InChIKey is LNPVEFBOKVQNLR-PPHPATTJSA-N. The full InChI is InChI=1S/C10H12N2O.ClH/c11-7-8-1-3-9(4-2-8)10(12)5-6-13;/h1-4,10,13H,5-6,12H2;1H/t10-;/m0./s1.
What are the key properties of 4-[(1S)-1-amino-3-hydroxypropyl]benzonitrile;hydrochloride?
4-[(1S)-1-amino-3-hydroxypropyl]benzonitrile;hydrochloride has a molecular weight of 212.68 g/mol, XLogP of 1.36, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-amino-3-hydroxypropyl]benzonitrile;hydrochloride is sourced from PubChem (CID 171217708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).