4-[(2-methyl-3-nitrophenyl)methylamino]benzonitrile

C15H13N3O2 — CID 43509010

IUPAC4-[(2-methyl-3-nitrophenyl)methylamino]benzonitrile
SMILESCc1c(CNc2ccc(C#N)cc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H13N3O2/c1-11-13(3-2-4-15(11)18(19)20)10-17-14-7-5-12(9-16)6-8-14/h2-8,17H,10H2,1H3
InChIKeyBFWOSYATNFDVFO-UHFFFAOYSA-N
MW267.29 g/mol
LogP3.39
Rot. Bonds4

About 4-[(2-methyl-3-nitrophenyl)methylamino]benzonitrile

4-[(2-methyl-3-nitrophenyl)methylamino]benzonitrile (PubChem CID 43509010) has the molecular formula C15H13N3O2 and a molecular weight of 267.29 g/mol. Its IUPAC name is 4-[(2-methyl-3-nitrophenyl)methylamino]benzonitrile.

Molecular Properties

Compound Name4-[(2-methyl-3-nitrophenyl)methylamino]benzonitrile
PubChem CID43509010
Molecular FormulaC15H13N3O2
Molecular Weight267.29 g/mol
Exact Mass267.10
IUPAC Name4-[(2-methyl-3-nitrophenyl)methylamino]benzonitrile
SMILESCc1c(CNc2ccc(C#N)cc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H13N3O2/c1-11-13(3-2-4-15(11)18(19)20)10-17-14-7-5-12(9-16)6-8-14/h2-8,17H,10H2,1H3
InChIKeyBFWOSYATNFDVFO-UHFFFAOYSA-N
XLogP3.39
TPSA78.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 53.39
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-methyl-3-nitrophenyl)methylamino]benzonitrile
CID 43508998
3,5-dimethyl-N-[(2-methyl-3-nitrophenyl)methyl]aniline
CID 43509012
N-methyl-1-(2-methyl-3-nitrophenyl)methanamine
CID 43508926
N-[(2-methyl-3-nitrophenyl)methyl]-3-nitroaniline
CID 103696951
3-iodo-N-[(2-methyl-3-nitrophenyl)methyl]aniline
CID 43509056
3-bromo-N-[(2-methyl-3-nitrophenyl)methyl]aniline
CID 43509001
N-[(2-methyl-3-nitrophenyl)methyl]-3-propan-2-ylaniline
CID 43509053
4-chloro-3-methoxy-N-[(2-methyl-3-nitrophenyl)methyl]aniline
CID 107266038
N-[(2-bromo-3-nitrophenyl)methyl]-4-methylaniline
CID 56641657
N-[(2-methyl-3-nitrophenyl)methyl]ethanamine
CID 22170308
6-N-[(2-methyl-3-nitrophenyl)methyl]pyridine-2,6-diamine
CID 103113863
6-methyl-N-[(2-methyl-3-nitrophenyl)methyl]pyridazin-3-amine
CID 103112008

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methyl-3-nitrophenyl)methylamino]benzonitrile?
The IUPAC name of 4-[(2-methyl-3-nitrophenyl)methylamino]benzonitrile (CID 43509010) is 4-[(2-methyl-3-nitrophenyl)methylamino]benzonitrile.
What is the SMILES notation for 4-[(2-methyl-3-nitrophenyl)methylamino]benzonitrile?
The canonical SMILES for 4-[(2-methyl-3-nitrophenyl)methylamino]benzonitrile is Cc1c(CNc2ccc(C#N)cc2)cccc1[N+](=O)[O-].
What is the InChIKey of 4-[(2-methyl-3-nitrophenyl)methylamino]benzonitrile?
The InChIKey is BFWOSYATNFDVFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2/c1-11-13(3-2-4-15(11)18(19)20)10-17-14-7-5-12(9-16)6-8-14/h2-8,17H,10H2,1H3.
What are the key properties of 4-[(2-methyl-3-nitrophenyl)methylamino]benzonitrile?
4-[(2-methyl-3-nitrophenyl)methylamino]benzonitrile has a molecular weight of 267.29 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methyl-3-nitrophenyl)methylamino]benzonitrile is sourced from PubChem (CID 43509010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).