4-[[[(3S)-3-hydroxybutyl]amino]methyl]benzonitrile

C12H16N2O — CID 96500057

IUPAC4-[[[(3S)-3-hydroxybutyl]amino]methyl]benzonitrile
SMILESC[C@H](O)CCNCc1ccc(C#N)cc1
InChIInChI=1S/C12H16N2O/c1-10(15)6-7-14-9-12-4-2-11(8-13)3-5-12/h2-5,10,14-15H,6-7,9H2,1H3/t10-/m0/s1
InChIKeyVSAQTSRGPPNZNH-JTQLQIEISA-N
MW204.27 g/mol
LogP1.42
Rot. Bonds5

About 4-[[[(3S)-3-hydroxybutyl]amino]methyl]benzonitrile

4-[[[(3S)-3-hydroxybutyl]amino]methyl]benzonitrile (PubChem CID 96500057) has the molecular formula C12H16N2O and a molecular weight of 204.27 g/mol. Its IUPAC name is 4-[[[(3S)-3-hydroxybutyl]amino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[[(3S)-3-hydroxybutyl]amino]methyl]benzonitrile
PubChem CID96500057
Molecular FormulaC12H16N2O
Molecular Weight204.27 g/mol
Exact Mass204.13
IUPAC Name4-[[[(3S)-3-hydroxybutyl]amino]methyl]benzonitrile
SMILESC[C@H](O)CCNCc1ccc(C#N)cc1
InChIInChI=1S/C12H16N2O/c1-10(15)6-7-14-9-12-4-2-11(8-13)3-5-12/h2-5,10,14-15H,6-7,9H2,1H3/t10-/m0/s1
InChIKeyVSAQTSRGPPNZNH-JTQLQIEISA-N
XLogP1.42
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[[(5-hydroxy-4-methylpentyl)amino]methyl]benzonitrile
CID 103859641
4-[(3-methylhex-5-enylamino)methyl]benzonitrile
CID 134232628
4-(3-hydroxybutyl)benzonitrile
CID 115110861
4-[[(4-cyanophenyl)methylamino]methyl]benzonitrile;hydrochloride
CID 44629811
4-(2-hydroxypropyl)benzonitrile
CID 66671297
5-[(3-hydroxybutylamino)methyl]thiophene-3-carbonitrile
CID 79553008
4-[(5-hydroxypentylamino)methyl]benzonitrile
CID 62228646
4-[[(4-hydroxyphenyl)methylamino]methyl]benzonitrile
CID 60776871
4-[(2-ethylsulfonylethylamino)methyl]benzonitrile
CID 54936703
4-[[[(2R)-4-hydroxybutan-2-yl]amino]methyl]benzonitrile
CID 103854827
4-(4-hydroxypentylamino)benzonitrile
CID 107269238
2-[(4-cyanophenyl)methylamino]ethylurea
CID 83111146

Frequently Asked Questions

What is the IUPAC name of 4-[[[(3S)-3-hydroxybutyl]amino]methyl]benzonitrile?
The IUPAC name of 4-[[[(3S)-3-hydroxybutyl]amino]methyl]benzonitrile (CID 96500057) is 4-[[[(3S)-3-hydroxybutyl]amino]methyl]benzonitrile.
What is the SMILES notation for 4-[[[(3S)-3-hydroxybutyl]amino]methyl]benzonitrile?
The canonical SMILES for 4-[[[(3S)-3-hydroxybutyl]amino]methyl]benzonitrile is C[C@H](O)CCNCc1ccc(C#N)cc1.
What is the InChIKey of 4-[[[(3S)-3-hydroxybutyl]amino]methyl]benzonitrile?
The InChIKey is VSAQTSRGPPNZNH-JTQLQIEISA-N. The full InChI is InChI=1S/C12H16N2O/c1-10(15)6-7-14-9-12-4-2-11(8-13)3-5-12/h2-5,10,14-15H,6-7,9H2,1H3/t10-/m0/s1.
What are the key properties of 4-[[[(3S)-3-hydroxybutyl]amino]methyl]benzonitrile?
4-[[[(3S)-3-hydroxybutyl]amino]methyl]benzonitrile has a molecular weight of 204.27 g/mol, XLogP of 1.42, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(3S)-3-hydroxybutyl]amino]methyl]benzonitrile is sourced from PubChem (CID 96500057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).