3-[(2-amino-5-chloro-N-methylanilino)methyl]benzonitrile

C15H14ClN3 — CID 115468933

IUPAC3-[(2-amino-5-chloro-N-methylanilino)methyl]benzonitrile
SMILESCN(Cc1cccc(C#N)c1)c1cc(Cl)ccc1N
InChIInChI=1S/C15H14ClN3/c1-19(15-8-13(16)5-6-14(15)18)10-12-4-2-3-11(7-12)9-17/h2-8H,10,18H2,1H3
InChIKeyIOKDTFJNJCSOMK-UHFFFAOYSA-N
MW271.75 g/mol
LogP3.43
Rot. Bonds3

About 3-[(2-amino-5-chloro-N-methylanilino)methyl]benzonitrile

3-[(2-amino-5-chloro-N-methylanilino)methyl]benzonitrile (PubChem CID 115468933) has the molecular formula C15H14ClN3 and a molecular weight of 271.75 g/mol. Its IUPAC name is 3-[(2-amino-5-chloro-N-methylanilino)methyl]benzonitrile.

Molecular Properties

Compound Name3-[(2-amino-5-chloro-N-methylanilino)methyl]benzonitrile
PubChem CID115468933
Molecular FormulaC15H14ClN3
Molecular Weight271.75 g/mol
Exact Mass271.09
IUPAC Name3-[(2-amino-5-chloro-N-methylanilino)methyl]benzonitrile
SMILESCN(Cc1cccc(C#N)c1)c1cc(Cl)ccc1N
InChIInChI=1S/C15H14ClN3/c1-19(15-8-13(16)5-6-14(15)18)10-12-4-2-3-11(7-12)9-17/h2-8H,10,18H2,1H3
InChIKeyIOKDTFJNJCSOMK-UHFFFAOYSA-N
XLogP3.43
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.75
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2-N-[(3-methoxyphenyl)methyl]-2-N-methylbenzene-1,2-diamine
CID 115468715
3-[(4-amino-2-fluoro-N-methylanilino)methyl]benzonitrile
CID 55140609
3-[(2-amino-3,5-difluoro-N-methylanilino)methyl]benzonitrile
CID 115506950
3-[(3-chlorophenyl)methyl-methylamino]benzonitrile
CID 55152648
4-[(2-amino-5-chloro-N-methylanilino)methyl]-2-methoxybenzonitrile
CID 107466223
2-amino-5-[(3-cyanophenyl)methyl-methylamino]benzonitrile
CID 115499440
3-[[4-(bromomethyl)-2-chloro-N-methylanilino]methyl]benzonitrile
CID 107083014
2-amino-3-[(3-chlorophenyl)methyl-methylamino]benzonitrile
CID 104716421
4-chloro-2-N-[(2,6-difluorophenyl)methyl]-2-N-methylbenzene-1,2-diamine
CID 107466040
3-[[4-amino-2-(difluoromethyl)-N-methylanilino]methyl]benzonitrile
CID 63734285
2-[benzyl(methyl)amino]-4-chlorobenzonitrile
CID 55180617
3-[(2-amino-5-chlorophenyl)sulfanylmethyl]benzonitrile
CID 79528637

Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-5-chloro-N-methylanilino)methyl]benzonitrile?
The IUPAC name of 3-[(2-amino-5-chloro-N-methylanilino)methyl]benzonitrile (CID 115468933) is 3-[(2-amino-5-chloro-N-methylanilino)methyl]benzonitrile.
What is the SMILES notation for 3-[(2-amino-5-chloro-N-methylanilino)methyl]benzonitrile?
The canonical SMILES for 3-[(2-amino-5-chloro-N-methylanilino)methyl]benzonitrile is CN(Cc1cccc(C#N)c1)c1cc(Cl)ccc1N.
What is the InChIKey of 3-[(2-amino-5-chloro-N-methylanilino)methyl]benzonitrile?
The InChIKey is IOKDTFJNJCSOMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN3/c1-19(15-8-13(16)5-6-14(15)18)10-12-4-2-3-11(7-12)9-17/h2-8H,10,18H2,1H3.
What are the key properties of 3-[(2-amino-5-chloro-N-methylanilino)methyl]benzonitrile?
3-[(2-amino-5-chloro-N-methylanilino)methyl]benzonitrile has a molecular weight of 271.75 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-amino-5-chloro-N-methylanilino)methyl]benzonitrile is sourced from PubChem (CID 115468933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).