3-[(2-nitrophenyl)methylamino]-2-phenylpropanenitrile

C16H15N3O2 — CID 64536630

IUPAC3-[(2-nitrophenyl)methylamino]-2-phenylpropanenitrile
SMILESN#CC(CNCc1ccccc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C16H15N3O2/c17-10-15(13-6-2-1-3-7-13)12-18-11-14-8-4-5-9-16(14)19(20)21/h1-9,15,18H,11-12H2
InChIKeyDIAXPJGWRLOYED-UHFFFAOYSA-N
MW281.31 g/mol
LogP2.99
Rot. Bonds6

About 3-[(2-nitrophenyl)methylamino]-2-phenylpropanenitrile

3-[(2-nitrophenyl)methylamino]-2-phenylpropanenitrile (PubChem CID 64536630) has the molecular formula C16H15N3O2 and a molecular weight of 281.31 g/mol. Its IUPAC name is 3-[(2-nitrophenyl)methylamino]-2-phenylpropanenitrile.

Molecular Properties

Compound Name3-[(2-nitrophenyl)methylamino]-2-phenylpropanenitrile
PubChem CID64536630
Molecular FormulaC16H15N3O2
Molecular Weight281.31 g/mol
Exact Mass281.12
IUPAC Name3-[(2-nitrophenyl)methylamino]-2-phenylpropanenitrile
SMILESN#CC(CNCc1ccccc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C16H15N3O2/c17-10-15(13-6-2-1-3-7-13)12-18-11-14-8-4-5-9-16(14)19(20)21/h1-9,15,18H,11-12H2
InChIKeyDIAXPJGWRLOYED-UHFFFAOYSA-N
XLogP2.99
TPSA78.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 52.99
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

3-[(2-nitrophenyl)methylamino]-3-phenylpropanenitrile
CID 62778720
(2R)-1-[(2-nitrophenyl)methylamino]propan-2-ol
CID 93033289
N-[(2-nitrophenyl)methyl]-1,1-diphenylmethanamine
CID 30789921
(1R)-N-[(2-nitrophenyl)methyl]-1-phenylethanamine
CID 28564784
4-methyl-1-[(2-nitrophenyl)methylamino]pentan-2-ol
CID 103637396
2-[(2-methyl-3-nitrophenyl)methylamino]-1-phenylethanol
CID 43509086
N-[(2-nitrophenyl)methyl]but-3-yn-1-amine
CID 63656664
N-[(2-nitrophenyl)methyl]-2-phenylethanamine
CID 2063752
N-[(2-fluorophenyl)methyl]-1-(2-nitrophenyl)methanamine
CID 28582574
1-(2-methylphenyl)-N-[(2-nitrophenyl)methyl]methanamine
CID 60664546
2-[[(2-nitrophenyl)methylamino]methyl]benzoic acid
CID 103245839
N-[(2-nitrophenyl)methyl]-1,2-diphenylethanamine
CID 2851831

Frequently Asked Questions

What is the IUPAC name of 3-[(2-nitrophenyl)methylamino]-2-phenylpropanenitrile?
The IUPAC name of 3-[(2-nitrophenyl)methylamino]-2-phenylpropanenitrile (CID 64536630) is 3-[(2-nitrophenyl)methylamino]-2-phenylpropanenitrile.
What is the SMILES notation for 3-[(2-nitrophenyl)methylamino]-2-phenylpropanenitrile?
The canonical SMILES for 3-[(2-nitrophenyl)methylamino]-2-phenylpropanenitrile is N#CC(CNCc1ccccc1[N+](=O)[O-])c1ccccc1.
What is the InChIKey of 3-[(2-nitrophenyl)methylamino]-2-phenylpropanenitrile?
The InChIKey is DIAXPJGWRLOYED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2/c17-10-15(13-6-2-1-3-7-13)12-18-11-14-8-4-5-9-16(14)19(20)21/h1-9,15,18H,11-12H2.
What are the key properties of 3-[(2-nitrophenyl)methylamino]-2-phenylpropanenitrile?
3-[(2-nitrophenyl)methylamino]-2-phenylpropanenitrile has a molecular weight of 281.31 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-nitrophenyl)methylamino]-2-phenylpropanenitrile is sourced from PubChem (CID 64536630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).