(2R)-2-(benzylamino)-2-(4-nitrophenyl)acetonitrile

C15H13N3O2 — CID 134916798

IUPAC(2R)-2-(benzylamino)-2-(4-nitrophenyl)acetonitrile
SMILESN#C[C@H](NCc1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H13N3O2/c16-10-15(17-11-12-4-2-1-3-5-12)13-6-8-14(9-7-13)18(19)20/h1-9,15,17H,11H2/t15-/m0/s1
InChIKeyVFVHMWVOGQTZRM-HNNXBMFYSA-N
MW267.29 g/mol
LogP2.95
Rot. Bonds5

About (2R)-2-(benzylamino)-2-(4-nitrophenyl)acetonitrile

(2R)-2-(benzylamino)-2-(4-nitrophenyl)acetonitrile (PubChem CID 134916798) has the molecular formula C15H13N3O2 and a molecular weight of 267.29 g/mol. Its IUPAC name is (2R)-2-(benzylamino)-2-(4-nitrophenyl)acetonitrile.

Molecular Properties

Compound Name(2R)-2-(benzylamino)-2-(4-nitrophenyl)acetonitrile
PubChem CID134916798
Molecular FormulaC15H13N3O2
Molecular Weight267.29 g/mol
Exact Mass267.10
IUPAC Name(2R)-2-(benzylamino)-2-(4-nitrophenyl)acetonitrile
SMILESN#C[C@H](NCc1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H13N3O2/c16-10-15(17-11-12-4-2-1-3-5-12)13-6-8-14(9-7-13)18(19)20/h1-9,15,17H,11H2/t15-/m0/s1
InChIKeyVFVHMWVOGQTZRM-HNNXBMFYSA-N
XLogP2.95
TPSA78.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(benzylamino)-2-phenylacetonitrile
CID 10619409
(2S)-2-(benzylamino)-2-(4-chlorophenyl)acetonitrile
CID 10716423
2-(benzylamino)-2-(4-methylphenyl)acetonitrile
CID 15852212
(1S)-N-benzyl-1-(4-nitrophenyl)prop-2-en-1-amine
CID 102210440
2-(3-nitrophenyl)-2-(pyridin-4-ylmethylamino)acetonitrile
CID 84817155
1-N-benzyl-1-(4-nitrophenyl)propane-1,2-diamine
CID 23129118
1-(benzylamino)-4-(4-nitrophenyl)-1-phenylbut-3-en-2-one
CID 159885753
2-(benzylamino)-2-(3-fluorophenyl)acetonitrile
CID 10823953
2-(4-nitrophenyl)-3-oxo-5-phenylpentanenitrile
CID 11493076
(2S)-3-methyl-N-[(4-nitrophenyl)methyl]butan-2-amine
CID 28833402
(2R,3S)-2-[[benzyl(methyl)amino]methyl]-3-hydroxy-3-(4-nitrophenyl)propanenitrile
CID 94796302
2-[(4-nitrophenyl)methylamino]-N,2-diphenylacetamide
CID 60542252

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(benzylamino)-2-(4-nitrophenyl)acetonitrile?
The IUPAC name of (2R)-2-(benzylamino)-2-(4-nitrophenyl)acetonitrile (CID 134916798) is (2R)-2-(benzylamino)-2-(4-nitrophenyl)acetonitrile.
What is the SMILES notation for (2R)-2-(benzylamino)-2-(4-nitrophenyl)acetonitrile?
The canonical SMILES for (2R)-2-(benzylamino)-2-(4-nitrophenyl)acetonitrile is N#C[C@H](NCc1ccccc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2R)-2-(benzylamino)-2-(4-nitrophenyl)acetonitrile?
The InChIKey is VFVHMWVOGQTZRM-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H13N3O2/c16-10-15(17-11-12-4-2-1-3-5-12)13-6-8-14(9-7-13)18(19)20/h1-9,15,17H,11H2/t15-/m0/s1.
What are the key properties of (2R)-2-(benzylamino)-2-(4-nitrophenyl)acetonitrile?
(2R)-2-(benzylamino)-2-(4-nitrophenyl)acetonitrile has a molecular weight of 267.29 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(benzylamino)-2-(4-nitrophenyl)acetonitrile is sourced from PubChem (CID 134916798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).