2-[3-(methylamino)anilino]benzonitrile

Name: 2-[3-(methylamino)anilino]benzonitrile — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₄H₁₃N₃ — CID 117027188

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPAC2-[3-(methylamino)anilino]benzonitrile

SMILESCNc1cccc(Nc2ccccc2C#N)c1

InChIInChI=1S/C14H13N3/c1-16-12-6-4-7-13(9-12)17-14-8-3-2-5-11(14)10-15/h2-9,16-17H,1H3

InChIKeyDMSBKCQKCQBGBP-UHFFFAOYSA-N

MW223.28 g/mol

LogP3.34

Rot. Bonds3

About 2-[3-(methylamino)anilino]benzonitrile

2-[3-(methylamino)anilino]benzonitrile (PubChem CID 117027188) has the molecular formula C₁₄H₁₃N₃ and a molecular weight of 223.28 g/mol. Its IUPAC name is 2-[3-(methylamino)anilino]benzonitrile.

Molecular Properties

Compound Name	2-[3-(methylamino)anilino]benzonitrile
PubChem CID	117027188
Molecular Formula	C₁₄H₁₃N₃
Molecular Weight	223.28 g/mol
Exact Mass	223.11
IUPAC Name	2-[3-(methylamino)anilino]benzonitrile
SMILES	CNc1cccc(Nc2ccccc2C#N)c1
InChI	InChI=1S/C14H13N3/c1-16-12-6-4-7-13(9-12)17-14-8-3-2-5-11(14)10-15/h2-9,16-17H,1H3
InChIKey	DMSBKCQKCQBGBP-UHFFFAOYSA-N
XLogP	3.34
TPSA	47.85 Å²
H-Bond Donors	2
H-Bond Acceptors	3
Rotatable Bonds	3
Heavy Atoms	17
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	223.28
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[3-(methylamino)anilino]benzonitrile?

The IUPAC name of 2-[3-(methylamino)anilino]benzonitrile (CID 117027188) is 2-[3-(methylamino)anilino]benzonitrile.

What is the SMILES notation for 2-[3-(methylamino)anilino]benzonitrile?

The canonical SMILES for 2-[3-(methylamino)anilino]benzonitrile is CNc1cccc(Nc2ccccc2C#N)c1.

What is the InChIKey of 2-[3-(methylamino)anilino]benzonitrile?

The InChIKey is DMSBKCQKCQBGBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3/c1-16-12-6-4-7-13(9-12)17-14-8-3-2-5-11(14)10-15/h2-9,16-17H,1H3.

What are the key properties of 2-[3-(methylamino)anilino]benzonitrile?

2-[3-(methylamino)anilino]benzonitrile has a molecular weight of 223.28 g/mol, XLogP of 3.34, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(methylamino)anilino]benzonitrile is sourced from PubChem (CID 117027188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 117027188 — identifiers, structure, computed properties (public domain)

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