2-[benzyl(methyl)amino]-2-(3-nitrophenyl)acetonitrile

C16H15N3O2 — CID 84757314

IUPAC2-[benzyl(methyl)amino]-2-(3-nitrophenyl)acetonitrile
SMILESCN(Cc1ccccc1)C(C#N)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H15N3O2/c1-18(12-13-6-3-2-4-7-13)16(11-17)14-8-5-9-15(10-14)19(20)21/h2-10,16H,12H2,1H3
InChIKeyIUJNKOSCCZSWQI-UHFFFAOYSA-N
MW281.31 g/mol
LogP3.29
Rot. Bonds5

About 2-[benzyl(methyl)amino]-2-(3-nitrophenyl)acetonitrile

2-[benzyl(methyl)amino]-2-(3-nitrophenyl)acetonitrile (PubChem CID 84757314) has the molecular formula C16H15N3O2 and a molecular weight of 281.31 g/mol. Its IUPAC name is 2-[benzyl(methyl)amino]-2-(3-nitrophenyl)acetonitrile.

Molecular Properties

Compound Name2-[benzyl(methyl)amino]-2-(3-nitrophenyl)acetonitrile
PubChem CID84757314
Molecular FormulaC16H15N3O2
Molecular Weight281.31 g/mol
Exact Mass281.12
IUPAC Name2-[benzyl(methyl)amino]-2-(3-nitrophenyl)acetonitrile
SMILESCN(Cc1ccccc1)C(C#N)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H15N3O2/c1-18(12-13-6-3-2-4-7-13)16(11-17)14-8-5-9-15(10-14)19(20)21/h2-10,16H,12H2,1H3
InChIKeyIUJNKOSCCZSWQI-UHFFFAOYSA-N
XLogP3.29
TPSA70.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 53.29
H-Bond Donors ≤ 50
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

2-[benzyl(methyl)amino]-1-(3-nitrophenyl)ethanol
CID 3116031
N-benzyl-N-[1-(3-nitrophenyl)-3-phenylprop-2-ynyl]hydroxylamine
CID 134942133
3-[[cyano-(3-nitrophenyl)methyl]-ethylamino]propanoic acid
CID 84748432
2-[benzyl(methyl)amino]-2-[4-(dimethylamino)phenyl]acetonitrile
CID 84757296
(1S)-N-[(3-methoxyphenyl)methyl]-N-methyl-1-(3-nitrophenyl)ethanamine
CID 27119840
3-methyl-2-(3-nitrophenyl)pentanenitrile
CID 103193900
2-(3-nitrophenyl)-2-(1-phenylethylamino)acetonitrile
CID 84817247
2-[[benzyl-di(propan-2-yloxy)phosphorylamino]-(3-nitrophenyl)methyl]prop-2-enenitrile
CID 141205137
[2-cyano-2-(3-nitrophenyl)ethyl] thiocyanate
CID 87787300
methyl 4-[[methyl-[(1R)-1-(3-nitrophenyl)ethyl]amino]methyl]benzoate
CID 27120016
(2R,3S)-2-[[benzyl(methyl)amino]methyl]-3-hydroxy-3-(4-nitrophenyl)propanenitrile
CID 94796302
4-diethoxyphosphoryl-N-methyl-N-[1-(3-nitrophenyl)-2-phenylmethoxyethyl]but-2-yn-1-amine
CID 24986208

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl(methyl)amino]-2-(3-nitrophenyl)acetonitrile?
The IUPAC name of 2-[benzyl(methyl)amino]-2-(3-nitrophenyl)acetonitrile (CID 84757314) is 2-[benzyl(methyl)amino]-2-(3-nitrophenyl)acetonitrile.
What is the SMILES notation for 2-[benzyl(methyl)amino]-2-(3-nitrophenyl)acetonitrile?
The canonical SMILES for 2-[benzyl(methyl)amino]-2-(3-nitrophenyl)acetonitrile is CN(Cc1ccccc1)C(C#N)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-[benzyl(methyl)amino]-2-(3-nitrophenyl)acetonitrile?
The InChIKey is IUJNKOSCCZSWQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2/c1-18(12-13-6-3-2-4-7-13)16(11-17)14-8-5-9-15(10-14)19(20)21/h2-10,16H,12H2,1H3.
What are the key properties of 2-[benzyl(methyl)amino]-2-(3-nitrophenyl)acetonitrile?
2-[benzyl(methyl)amino]-2-(3-nitrophenyl)acetonitrile has a molecular weight of 281.31 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl(methyl)amino]-2-(3-nitrophenyl)acetonitrile is sourced from PubChem (CID 84757314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).