3-[(4-amino-2-chloroanilino)methyl]benzonitrile

C14H12ClN3 — CID 62312004

IUPAC3-[(4-amino-2-chloroanilino)methyl]benzonitrile
SMILESN#Cc1cccc(CNc2ccc(N)cc2Cl)c1
InChIInChI=1S/C14H12ClN3/c15-13-7-12(17)4-5-14(13)18-9-11-3-1-2-10(6-11)8-16/h1-7,18H,9,17H2
InChIKeyRXHSGWONBSVCIR-UHFFFAOYSA-N
MW257.72 g/mol
LogP3.41
Rot. Bonds3

About 3-[(4-amino-2-chloroanilino)methyl]benzonitrile

3-[(4-amino-2-chloroanilino)methyl]benzonitrile (PubChem CID 62312004) has the molecular formula C14H12ClN3 and a molecular weight of 257.72 g/mol. Its IUPAC name is 3-[(4-amino-2-chloroanilino)methyl]benzonitrile.

Molecular Properties

Compound Name3-[(4-amino-2-chloroanilino)methyl]benzonitrile
PubChem CID62312004
Molecular FormulaC14H12ClN3
Molecular Weight257.72 g/mol
Exact Mass257.07
IUPAC Name3-[(4-amino-2-chloroanilino)methyl]benzonitrile
SMILESN#Cc1cccc(CNc2ccc(N)cc2Cl)c1
InChIInChI=1S/C14H12ClN3/c15-13-7-12(17)4-5-14(13)18-9-11-3-1-2-10(6-11)8-16/h1-7,18H,9,17H2
InChIKeyRXHSGWONBSVCIR-UHFFFAOYSA-N
XLogP3.41
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.72
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-[(2-amino-3-chloroanilino)methyl]benzonitrile
CID 113458616
5-amino-2-[(3-cyanophenyl)methylamino]benzamide
CID 62315337
N-[3-chloro-4-[(3-cyanophenyl)methylamino]phenyl]acetamide
CID 71978101
3-[[(3-chloro-4-pyridinyl)amino]methyl]benzonitrile
CID 79840330
3-chloro-4-[[3-(methoxymethyl)phenyl]methylamino]benzonitrile
CID 63093448
5-bromo-2-[(3-cyanophenyl)methylamino]benzonitrile
CID 82708745
2-[(3-aminophenyl)methylamino]-6-chlorobenzonitrile
CID 62500403
3-amino-4-[(3-cyanophenyl)methylamino]benzenesulfonamide
CID 62312013
3-amino-4-[(3-cyanophenyl)methylamino]benzamide
CID 62312022
4-[(3-cyanophenyl)methylamino]-3-methoxybenzonitrile
CID 104843630
3-chloro-4-[(4-ethylphenyl)methylamino]benzonitrile
CID 106899839
2-[(3-aminophenyl)methylamino]-4-chlorobenzonitrile
CID 63083140

Frequently Asked Questions

What is the IUPAC name of 3-[(4-amino-2-chloroanilino)methyl]benzonitrile?
The IUPAC name of 3-[(4-amino-2-chloroanilino)methyl]benzonitrile (CID 62312004) is 3-[(4-amino-2-chloroanilino)methyl]benzonitrile.
What is the SMILES notation for 3-[(4-amino-2-chloroanilino)methyl]benzonitrile?
The canonical SMILES for 3-[(4-amino-2-chloroanilino)methyl]benzonitrile is N#Cc1cccc(CNc2ccc(N)cc2Cl)c1.
What is the InChIKey of 3-[(4-amino-2-chloroanilino)methyl]benzonitrile?
The InChIKey is RXHSGWONBSVCIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3/c15-13-7-12(17)4-5-14(13)18-9-11-3-1-2-10(6-11)8-16/h1-7,18H,9,17H2.
What are the key properties of 3-[(4-amino-2-chloroanilino)methyl]benzonitrile?
3-[(4-amino-2-chloroanilino)methyl]benzonitrile has a molecular weight of 257.72 g/mol, XLogP of 3.41, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-amino-2-chloroanilino)methyl]benzonitrile is sourced from PubChem (CID 62312004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).