3-anilino-3-hydroxy-2-methylpentanenitrile

C12H16N2O — CID 70529323

IUPAC3-anilino-3-hydroxy-2-methylpentanenitrile
SMILESCCC(O)(Nc1ccccc1)C(C)C#N
InChIInChI=1S/C12H16N2O/c1-3-12(15,10(2)9-13)14-11-7-5-4-6-8-11/h4-8,10,14-15H,3H2,1-2H3
InChIKeyZFZWBPFGFGXLLT-UHFFFAOYSA-N
MW204.27 g/mol
LogP2.36
Rot. Bonds4

About 3-anilino-3-hydroxy-2-methylpentanenitrile

3-anilino-3-hydroxy-2-methylpentanenitrile (PubChem CID 70529323) has the molecular formula C12H16N2O and a molecular weight of 204.27 g/mol. Its IUPAC name is 3-anilino-3-hydroxy-2-methylpentanenitrile.

Molecular Properties

Compound Name3-anilino-3-hydroxy-2-methylpentanenitrile
PubChem CID70529323
Molecular FormulaC12H16N2O
Molecular Weight204.27 g/mol
Exact Mass204.13
IUPAC Name3-anilino-3-hydroxy-2-methylpentanenitrile
SMILESCCC(O)(Nc1ccccc1)C(C)C#N
InChIInChI=1S/C12H16N2O/c1-3-12(15,10(2)9-13)14-11-7-5-4-6-8-11/h4-8,10,14-15H,3H2,1-2H3
InChIKeyZFZWBPFGFGXLLT-UHFFFAOYSA-N
XLogP2.36
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-anilino-1-chloropropan-1-ol;hydrochloride
CID 141024057
2-anilino-2-ethylbutan-1-ol
CID 61046791
3-hydroxy-2-methyl-3-phenyl-3-(4-propoxyphenyl)propanenitrile
CID 154155792
3-hydroxy-3-(2-methoxyphenyl)-2-methylbutanenitrile
CID 79130467
2-anilino-N-(cyanomethyl)propanamide
CID 23467229
2,4-dimethyl-3-phenylpentanedinitrile
CID 19049764
3-anilino-1-[dimethoxy(methyl)silyl]pentan-3-ol
CID 174934490
2-anilino-3-chloro-2-hydroxybutanoic acid
CID 141010525
2-ethyl-3-hydroxy-3-phenylbutanenitrile
CID 79129309
2-anilino-2-ethyl-4-methylhexanamide
CID 54889196
2-anilino-2-methoxyacetonitrile
CID 68980759
2-ethyl-4-methyl-2-N-phenylhexane-1,2-diamine
CID 65381513

Frequently Asked Questions

What is the IUPAC name of 3-anilino-3-hydroxy-2-methylpentanenitrile?
The IUPAC name of 3-anilino-3-hydroxy-2-methylpentanenitrile (CID 70529323) is 3-anilino-3-hydroxy-2-methylpentanenitrile.
What is the SMILES notation for 3-anilino-3-hydroxy-2-methylpentanenitrile?
The canonical SMILES for 3-anilino-3-hydroxy-2-methylpentanenitrile is CCC(O)(Nc1ccccc1)C(C)C#N.
What is the InChIKey of 3-anilino-3-hydroxy-2-methylpentanenitrile?
The InChIKey is ZFZWBPFGFGXLLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O/c1-3-12(15,10(2)9-13)14-11-7-5-4-6-8-11/h4-8,10,14-15H,3H2,1-2H3.
What are the key properties of 3-anilino-3-hydroxy-2-methylpentanenitrile?
3-anilino-3-hydroxy-2-methylpentanenitrile has a molecular weight of 204.27 g/mol, XLogP of 2.36, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-anilino-3-hydroxy-2-methylpentanenitrile is sourced from PubChem (CID 70529323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).