4-amino-2-(2-hydroxypropan-2-yl)benzonitrile

C10H12N2O — CID 142587216

IUPAC4-amino-2-(2-hydroxypropan-2-yl)benzonitrile
SMILESCC(C)(O)c1cc(N)ccc1C#N
InChIInChI=1S/C10H12N2O/c1-10(2,13)9-5-8(12)4-3-7(9)6-11/h3-5,13H,12H2,1-2H3
InChIKeyYXNKVVQNDPHXDG-UHFFFAOYSA-N
MW176.22 g/mol
LogP1.37
Rot. Bonds1

About 4-amino-2-(2-hydroxypropan-2-yl)benzonitrile

4-amino-2-(2-hydroxypropan-2-yl)benzonitrile (PubChem CID 142587216) has the molecular formula C10H12N2O and a molecular weight of 176.22 g/mol. Its IUPAC name is 4-amino-2-(2-hydroxypropan-2-yl)benzonitrile.

Molecular Properties

Compound Name4-amino-2-(2-hydroxypropan-2-yl)benzonitrile
PubChem CID142587216
Molecular FormulaC10H12N2O
Molecular Weight176.22 g/mol
Exact Mass176.09
IUPAC Name4-amino-2-(2-hydroxypropan-2-yl)benzonitrile
SMILESCC(C)(O)c1cc(N)ccc1C#N
InChIInChI=1S/C10H12N2O/c1-10(2,13)9-5-8(12)4-3-7(9)6-11/h3-5,13H,12H2,1-2H3
InChIKeyYXNKVVQNDPHXDG-UHFFFAOYSA-N
XLogP1.37
TPSA70.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-hydroxypropan-2-yl)benzonitrile
CID 67754511
5-amino-2-(3-hydroxy-3-methylbutoxy)benzonitrile
CID 79359461
4-amino-2-chlorobenzonitrile;ethane
CID 144555120
2-(4-amino-2-fluorophenyl)propan-2-ol
CID 122627261
5-amino-2-propan-2-ylbenzonitrile
CID 118986729
5-amino-2-(2-tert-butylphenoxy)benzonitrile
CID 61295995
5-amino-2-[(2,3-dihydroxy-2-methylpropyl)amino]benzonitrile
CID 66168200
4-amino-2-fluorobenzonitrile;dihydrofluoride
CID 146317579
5-amino-2-[(1R)-1-amino-2-hydroxypropyl]benzonitrile
CID 130722452
5-amino-2-(2,2-dimethylpropylamino)benzonitrile
CID 61296921
CID 176950583
CID 176950583
4-amino-2-propan-2-yloxybenzonitrile
CID 131557509

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(2-hydroxypropan-2-yl)benzonitrile?
The IUPAC name of 4-amino-2-(2-hydroxypropan-2-yl)benzonitrile (CID 142587216) is 4-amino-2-(2-hydroxypropan-2-yl)benzonitrile.
What is the SMILES notation for 4-amino-2-(2-hydroxypropan-2-yl)benzonitrile?
The canonical SMILES for 4-amino-2-(2-hydroxypropan-2-yl)benzonitrile is CC(C)(O)c1cc(N)ccc1C#N.
What is the InChIKey of 4-amino-2-(2-hydroxypropan-2-yl)benzonitrile?
The InChIKey is YXNKVVQNDPHXDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O/c1-10(2,13)9-5-8(12)4-3-7(9)6-11/h3-5,13H,12H2,1-2H3.
What are the key properties of 4-amino-2-(2-hydroxypropan-2-yl)benzonitrile?
4-amino-2-(2-hydroxypropan-2-yl)benzonitrile has a molecular weight of 176.22 g/mol, XLogP of 1.37, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(2-hydroxypropan-2-yl)benzonitrile is sourced from PubChem (CID 142587216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).