2-[(1S)-1-amino-4-hydroxybutyl]benzonitrile

C11H14N2O — CID 171221617

IUPAC2-[(1S)-1-amino-4-hydroxybutyl]benzonitrile
SMILESN#Cc1ccccc1[C@@H](N)CCCO
InChIInChI=1S/C11H14N2O/c12-8-9-4-1-2-5-10(9)11(13)6-3-7-14/h1-2,4-5,11,14H,3,6-7,13H2/t11-/m0/s1
InChIKeyZBIUUHVKQVTRKY-NSHDSACASA-N
MW190.25 g/mol
LogP1.33
Rot. Bonds4

About 2-[(1S)-1-amino-4-hydroxybutyl]benzonitrile

2-[(1S)-1-amino-4-hydroxybutyl]benzonitrile (PubChem CID 171221617) has the molecular formula C11H14N2O and a molecular weight of 190.25 g/mol. Its IUPAC name is 2-[(1S)-1-amino-4-hydroxybutyl]benzonitrile.

Molecular Properties

Compound Name2-[(1S)-1-amino-4-hydroxybutyl]benzonitrile
PubChem CID171221617
Molecular FormulaC11H14N2O
Molecular Weight190.25 g/mol
Exact Mass190.11
IUPAC Name2-[(1S)-1-amino-4-hydroxybutyl]benzonitrile
SMILESN#Cc1ccccc1[C@@H](N)CCCO
InChIInChI=1S/C11H14N2O/c12-8-9-4-1-2-5-10(9)11(13)6-3-7-14/h1-2,4-5,11,14H,3,6-7,13H2/t11-/m0/s1
InChIKeyZBIUUHVKQVTRKY-NSHDSACASA-N
XLogP1.33
TPSA70.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.25
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(1R)-1,4-diaminobutyl]benzonitrile;hydrochloride
CID 171202040
2-[(1R)-1,3-diaminopropyl]benzonitrile
CID 131014593
2-[(1S)-1,3-diaminopropyl]benzonitrile
CID 130814936
2-[(1S)-1-amino-4-methylpentyl]benzonitrile
CID 171221611
2-[(1R)-1-amino-2-fluoroethyl]benzonitrile;hydrochloride
CID 171221581
(4S)-4-amino-4-(2-bromophenyl)butan-1-ol;hydrochloride
CID 171217585
2-[(1S)-1-amino-2-cyanoethyl]benzonitrile;hydrochloride
CID 171259902
(4S)-4-amino-4-(2-methylphenyl)butan-1-ol;hydrochloride
CID 171229471
2-[amino(hydroxy)methyl]benzonitrile
CID 22991713
2-[(1S)-1-amino-3-hydroxypropyl]-4-fluorobenzonitrile
CID 130648474
3-[(1S)-1-amino-4-hydroxybutyl]benzene-1,2-diol
CID 171220556
2-[(1R)-1-aminobut-3-enyl]benzonitrile;hydrochloride
CID 171202045

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-amino-4-hydroxybutyl]benzonitrile?
The IUPAC name of 2-[(1S)-1-amino-4-hydroxybutyl]benzonitrile (CID 171221617) is 2-[(1S)-1-amino-4-hydroxybutyl]benzonitrile.
What is the SMILES notation for 2-[(1S)-1-amino-4-hydroxybutyl]benzonitrile?
The canonical SMILES for 2-[(1S)-1-amino-4-hydroxybutyl]benzonitrile is N#Cc1ccccc1[C@@H](N)CCCO.
What is the InChIKey of 2-[(1S)-1-amino-4-hydroxybutyl]benzonitrile?
The InChIKey is ZBIUUHVKQVTRKY-NSHDSACASA-N. The full InChI is InChI=1S/C11H14N2O/c12-8-9-4-1-2-5-10(9)11(13)6-3-7-14/h1-2,4-5,11,14H,3,6-7,13H2/t11-/m0/s1.
What are the key properties of 2-[(1S)-1-amino-4-hydroxybutyl]benzonitrile?
2-[(1S)-1-amino-4-hydroxybutyl]benzonitrile has a molecular weight of 190.25 g/mol, XLogP of 1.33, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-amino-4-hydroxybutyl]benzonitrile is sourced from PubChem (CID 171221617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).