2-(1-amino-2-hydroxypropyl)benzonitrile

C10H12N2O — CID 55294755

IUPAC2-(1-amino-2-hydroxypropyl)benzonitrile
SMILESCC(O)C(N)c1ccccc1C#N
InChIInChI=1S/C10H12N2O/c1-7(13)10(12)9-5-3-2-4-8(9)6-11/h2-5,7,10,13H,12H2,1H3
InChIKeyNYJYVRBAQYKHNL-UHFFFAOYSA-N
MW176.22 g/mol
LogP0.94
Rot. Bonds2

About 2-(1-amino-2-hydroxypropyl)benzonitrile

2-(1-amino-2-hydroxypropyl)benzonitrile (PubChem CID 55294755) has the molecular formula C10H12N2O and a molecular weight of 176.22 g/mol. Its IUPAC name is 2-(1-amino-2-hydroxypropyl)benzonitrile.

Molecular Properties

Compound Name2-(1-amino-2-hydroxypropyl)benzonitrile
PubChem CID55294755
Molecular FormulaC10H12N2O
Molecular Weight176.22 g/mol
Exact Mass176.09
IUPAC Name2-(1-amino-2-hydroxypropyl)benzonitrile
SMILESCC(O)C(N)c1ccccc1C#N
InChIInChI=1S/C10H12N2O/c1-7(13)10(12)9-5-3-2-4-8(9)6-11/h2-5,7,10,13H,12H2,1H3
InChIKeyNYJYVRBAQYKHNL-UHFFFAOYSA-N
XLogP0.94
TPSA70.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(1S,2R)-1-amino-2-hydroxypropyl]benzonitrile;hydrochloride
CID 171267325
3-(1-amino-2-hydroxypropyl)-2-hydroxybenzonitrile
CID 130001192
2-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]benzonitrile
CID 171261657
2-[amino(hydroxy)methyl]benzonitrile
CID 22991713
2-[(1R,2S)-1-amino-2-hydroxybutyl]benzonitrile;hydrochloride
CID 171261638
5-amino-2-[(1R)-1-amino-2-hydroxypropyl]benzonitrile
CID 130722452
ethane;bis(2-propan-2-ylbenzonitrile)
CID 67297775
2-[(1R,2S)-1-amino-2-hydroxypropyl]phenol
CID 55292695
2-[2-[(1R,2R)-1-amino-2-hydroxypropyl]phenyl]acetonitrile
CID 130639969
2-(1-amino-2-oxopropyl)benzonitrile
CID 55294703
(1S,2R)-1-amino-1-[2-(difluoromethyl)phenyl]propan-2-ol
CID 130613465
2-[(1S)-1,3-diaminopropyl]benzonitrile
CID 130814936

Frequently Asked Questions

What is the IUPAC name of 2-(1-amino-2-hydroxypropyl)benzonitrile?
The IUPAC name of 2-(1-amino-2-hydroxypropyl)benzonitrile (CID 55294755) is 2-(1-amino-2-hydroxypropyl)benzonitrile.
What is the SMILES notation for 2-(1-amino-2-hydroxypropyl)benzonitrile?
The canonical SMILES for 2-(1-amino-2-hydroxypropyl)benzonitrile is CC(O)C(N)c1ccccc1C#N.
What is the InChIKey of 2-(1-amino-2-hydroxypropyl)benzonitrile?
The InChIKey is NYJYVRBAQYKHNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O/c1-7(13)10(12)9-5-3-2-4-8(9)6-11/h2-5,7,10,13H,12H2,1H3.
What are the key properties of 2-(1-amino-2-hydroxypropyl)benzonitrile?
2-(1-amino-2-hydroxypropyl)benzonitrile has a molecular weight of 176.22 g/mol, XLogP of 0.94, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-amino-2-hydroxypropyl)benzonitrile is sourced from PubChem (CID 55294755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).