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

C16H15N3O2 — CID 62778720

IUPAC3-[(2-nitrophenyl)methylamino]-3-phenylpropanenitrile
SMILESN#CCC(NCc1ccccc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C16H15N3O2/c17-11-10-15(13-6-2-1-3-7-13)18-12-14-8-4-5-9-16(14)19(20)21/h1-9,15,18H,10,12H2
InChIKeyWGKAMUJOPABPHC-UHFFFAOYSA-N
MW281.32 g/mol
LogP3.34
Rot. Bonds6

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

3-[(2-nitrophenyl)methylamino]-3-phenylpropanenitrile (PubChem CID 62778720) has the molecular formula C16H15N3O2 and a molecular weight of 281.32 g/mol. Its IUPAC name is 3-[(2-nitrophenyl)methylamino]-3-phenylpropanenitrile.

Molecular Properties

Compound Name3-[(2-nitrophenyl)methylamino]-3-phenylpropanenitrile
PubChem CID62778720
Molecular FormulaC16H15N3O2
Molecular Weight281.32 g/mol
Exact Mass281.12
IUPAC Name3-[(2-nitrophenyl)methylamino]-3-phenylpropanenitrile
SMILESN#CCC(NCc1ccccc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C16H15N3O2/c17-11-10-15(13-6-2-1-3-7-13)18-12-14-8-4-5-9-16(14)19(20)21/h1-9,15,18H,10,12H2
InChIKeyWGKAMUJOPABPHC-UHFFFAOYSA-N
XLogP3.34
TPSA78.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 53.34
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

N-[(2-nitrophenyl)methyl]-1,2-diphenylethanamine
CID 2851831
N-[(2-nitrophenyl)methyl]-1,1-diphenylmethanamine
CID 30789921
(1R)-N-[(2-nitrophenyl)methyl]-1-phenylethanamine
CID 28564784
3-[(2-methylphenyl)methylamino]-3-phenylpropanenitrile
CID 55117724
3-[(2-nitrophenyl)methylamino]-2-phenylpropanenitrile
CID 64536630
N-ethyl-2-(2-nitrophenyl)-1-phenylethanamine
CID 12915155
N-[(2-nitrophenyl)methyl]pentan-3-amine
CID 28566580
N-methyl-2-(2-nitrophenyl)-1-phenylethanamine;hydrochloride
CID 12915154
N-[(5-fluoro-2-nitrophenyl)methyl]-1-phenylpropan-1-amine
CID 62305224
(2S)-2-[(5-bromo-2-nitrophenyl)methylamino]-2-phenylethanol
CID 103922975
3-[1-[(2-nitrophenyl)methylamino]ethyl]phenol
CID 43748437
2-[(4-bromo-2-nitrophenyl)methylamino]-2-phenylethanol
CID 114381299

Frequently Asked Questions

What is the IUPAC name of 3-[(2-nitrophenyl)methylamino]-3-phenylpropanenitrile?
The IUPAC name of 3-[(2-nitrophenyl)methylamino]-3-phenylpropanenitrile (CID 62778720) is 3-[(2-nitrophenyl)methylamino]-3-phenylpropanenitrile.
What is the SMILES notation for 3-[(2-nitrophenyl)methylamino]-3-phenylpropanenitrile?
The canonical SMILES for 3-[(2-nitrophenyl)methylamino]-3-phenylpropanenitrile is N#CCC(NCc1ccccc1[N+](=O)[O-])c1ccccc1.
What is the InChIKey of 3-[(2-nitrophenyl)methylamino]-3-phenylpropanenitrile?
The InChIKey is WGKAMUJOPABPHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2/c17-11-10-15(13-6-2-1-3-7-13)18-12-14-8-4-5-9-16(14)19(20)21/h1-9,15,18H,10,12H2.
What are the key properties of 3-[(2-nitrophenyl)methylamino]-3-phenylpropanenitrile?
3-[(2-nitrophenyl)methylamino]-3-phenylpropanenitrile has a molecular weight of 281.32 g/mol, XLogP of 3.34, 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]-3-phenylpropanenitrile is sourced from PubChem (CID 62778720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).