(2S)-2-[benzhydryl(hydroxy)amino]-3,3-dimethylbutanenitrile

C19H22N2O — CID 134948413

IUPAC(2S)-2-[benzhydryl(hydroxy)amino]-3,3-dimethylbutanenitrile
SMILESCC(C)(C)[C@@H](C#N)N(O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C19H22N2O/c1-19(2,3)17(14-20)21(22)18(15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-13,17-18,22H,1-3H3/t17-/m1/s1
InChIKeyIALFHFRBDXZOMP-QGZVFWFLSA-N
MW294.40 g/mol
LogP4.41
Rot. Bonds4

About (2S)-2-[benzhydryl(hydroxy)amino]-3,3-dimethylbutanenitrile

(2S)-2-[benzhydryl(hydroxy)amino]-3,3-dimethylbutanenitrile (PubChem CID 134948413) has the molecular formula C19H22N2O and a molecular weight of 294.40 g/mol. Its IUPAC name is (2S)-2-[benzhydryl(hydroxy)amino]-3,3-dimethylbutanenitrile.

Molecular Properties

Compound Name(2S)-2-[benzhydryl(hydroxy)amino]-3,3-dimethylbutanenitrile
PubChem CID134948413
Molecular FormulaC19H22N2O
Molecular Weight294.40 g/mol
Exact Mass294.17
IUPAC Name(2S)-2-[benzhydryl(hydroxy)amino]-3,3-dimethylbutanenitrile
SMILESCC(C)(C)[C@@H](C#N)N(O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C19H22N2O/c1-19(2,3)17(14-20)21(22)18(15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-13,17-18,22H,1-3H3/t17-/m1/s1
InChIKeyIALFHFRBDXZOMP-QGZVFWFLSA-N
XLogP4.41
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[benzhydryl(hydroxy)amino]-3,3-dimethylbutanenitrile?
The IUPAC name of (2S)-2-[benzhydryl(hydroxy)amino]-3,3-dimethylbutanenitrile (CID 134948413) is (2S)-2-[benzhydryl(hydroxy)amino]-3,3-dimethylbutanenitrile.
What is the SMILES notation for (2S)-2-[benzhydryl(hydroxy)amino]-3,3-dimethylbutanenitrile?
The canonical SMILES for (2S)-2-[benzhydryl(hydroxy)amino]-3,3-dimethylbutanenitrile is CC(C)(C)[C@@H](C#N)N(O)C(c1ccccc1)c1ccccc1.
What is the InChIKey of (2S)-2-[benzhydryl(hydroxy)amino]-3,3-dimethylbutanenitrile?
The InChIKey is IALFHFRBDXZOMP-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H22N2O/c1-19(2,3)17(14-20)21(22)18(15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-13,17-18,22H,1-3H3/t17-/m1/s1.
What are the key properties of (2S)-2-[benzhydryl(hydroxy)amino]-3,3-dimethylbutanenitrile?
(2S)-2-[benzhydryl(hydroxy)amino]-3,3-dimethylbutanenitrile has a molecular weight of 294.40 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[benzhydryl(hydroxy)amino]-3,3-dimethylbutanenitrile is sourced from PubChem (CID 134948413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).