4-[methyl-[(2-methylphenyl)methyl]amino]-3-nitrobenzonitrile

C16H15N3O2 — CID 16960033

IUPAC4-[methyl-[(2-methylphenyl)methyl]amino]-3-nitrobenzonitrile
SMILESCc1ccccc1CN(C)c1ccc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C16H15N3O2/c1-12-5-3-4-6-14(12)11-18(2)15-8-7-13(10-17)9-16(15)19(20)21/h3-9H,11H2,1-2H3
InChIKeyYPUFTHYRZBOMKN-UHFFFAOYSA-N
MW281.32 g/mol
LogP3.41
Rot. Bonds4

About 4-[methyl-[(2-methylphenyl)methyl]amino]-3-nitrobenzonitrile

4-[methyl-[(2-methylphenyl)methyl]amino]-3-nitrobenzonitrile (PubChem CID 16960033) has the molecular formula C16H15N3O2 and a molecular weight of 281.32 g/mol. Its IUPAC name is 4-[methyl-[(2-methylphenyl)methyl]amino]-3-nitrobenzonitrile.

Molecular Properties

Compound Name4-[methyl-[(2-methylphenyl)methyl]amino]-3-nitrobenzonitrile
PubChem CID16960033
Molecular FormulaC16H15N3O2
Molecular Weight281.32 g/mol
Exact Mass281.12
IUPAC Name4-[methyl-[(2-methylphenyl)methyl]amino]-3-nitrobenzonitrile
SMILESCc1ccccc1CN(C)c1ccc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C16H15N3O2/c1-12-5-3-4-6-14(12)11-18(2)15-8-7-13(10-17)9-16(15)19(20)21/h3-9H,11H2,1-2H3
InChIKeyYPUFTHYRZBOMKN-UHFFFAOYSA-N
XLogP3.41
TPSA70.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 53.41
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

N-methyl-N-[(2-methylphenyl)methyl]-4-methylsulfonyl-2-nitroaniline
CID 9113750
1-[4-[methyl-[(2-methylphenyl)methyl]amino]-3-nitrophenyl]ethanone
CID 9113751
2-(4-cyano-N-methyl-2-nitroanilino)acetic acid
CID 43517319
4-[(3-methoxyphenyl)methyl-methylamino]-3-nitrobenzonitrile
CID 16960028
4-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-3-nitrobenzonitrile
CID 16796293
4-[methyl-[(1-phenylpyrazol-4-yl)methyl]amino]-3-nitrobenzonitrile
CID 26447751
N-[2-(4-cyano-N,2-dinitroanilino)ethyl]-N-(4-cyano-2-nitrophenyl)nitramide
CID 135083403
2-[methyl-[(2-nitrophenyl)methyl]amino]benzonitrile
CID 112727031
4-bromo-N-[(2-bromophenyl)methyl]-N-methyl-2-nitroaniline
CID 63462025
4-[2-(4-methoxyphenoxy)ethyl-methylamino]-3-nitrobenzonitrile
CID 78795191
4-[(2-hydroxy-3-methoxypropyl)-methylamino]-3-nitrobenzonitrile
CID 54979294
4-[(2-fluoro-N-methylanilino)methyl]-3-methylbenzonitrile
CID 114481147

Frequently Asked Questions

What is the IUPAC name of 4-[methyl-[(2-methylphenyl)methyl]amino]-3-nitrobenzonitrile?
The IUPAC name of 4-[methyl-[(2-methylphenyl)methyl]amino]-3-nitrobenzonitrile (CID 16960033) is 4-[methyl-[(2-methylphenyl)methyl]amino]-3-nitrobenzonitrile.
What is the SMILES notation for 4-[methyl-[(2-methylphenyl)methyl]amino]-3-nitrobenzonitrile?
The canonical SMILES for 4-[methyl-[(2-methylphenyl)methyl]amino]-3-nitrobenzonitrile is Cc1ccccc1CN(C)c1ccc(C#N)cc1[N+](=O)[O-].
What is the InChIKey of 4-[methyl-[(2-methylphenyl)methyl]amino]-3-nitrobenzonitrile?
The InChIKey is YPUFTHYRZBOMKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2/c1-12-5-3-4-6-14(12)11-18(2)15-8-7-13(10-17)9-16(15)19(20)21/h3-9H,11H2,1-2H3.
What are the key properties of 4-[methyl-[(2-methylphenyl)methyl]amino]-3-nitrobenzonitrile?
4-[methyl-[(2-methylphenyl)methyl]amino]-3-nitrobenzonitrile has a molecular weight of 281.32 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-[(2-methylphenyl)methyl]amino]-3-nitrobenzonitrile is sourced from PubChem (CID 16960033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).