2-(aminomethyl)-6-chloro-4-methylbenzonitrile

C9H9ClN2 — CID 171015696

IUPAC2-(aminomethyl)-6-chloro-4-methylbenzonitrile
SMILESCc1cc(Cl)c(C#N)c(CN)c1
InChIInChI=1S/C9H9ClN2/c1-6-2-7(4-11)8(5-12)9(10)3-6/h2-3H,4,11H2,1H3
InChIKeyRIGWEGCEHSQENJ-UHFFFAOYSA-N
MW180.64 g/mol
LogP1.98
Rot. Bonds1

About 2-(aminomethyl)-6-chloro-4-methylbenzonitrile

2-(aminomethyl)-6-chloro-4-methylbenzonitrile (PubChem CID 171015696) has the molecular formula C9H9ClN2 and a molecular weight of 180.64 g/mol. Its IUPAC name is 2-(aminomethyl)-6-chloro-4-methylbenzonitrile.

Molecular Properties

Compound Name2-(aminomethyl)-6-chloro-4-methylbenzonitrile
PubChem CID171015696
Molecular FormulaC9H9ClN2
Molecular Weight180.64 g/mol
Exact Mass180.05
IUPAC Name2-(aminomethyl)-6-chloro-4-methylbenzonitrile
SMILESCc1cc(Cl)c(C#N)c(CN)c1
InChIInChI=1S/C9H9ClN2/c1-6-2-7(4-11)8(5-12)9(10)3-6/h2-3H,4,11H2,1H3
InChIKeyRIGWEGCEHSQENJ-UHFFFAOYSA-N
XLogP1.98
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.64
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3,6-bis(aminomethyl)benzene-1,2-dicarbonitrile
CID 70206262
3-(aminomethyl)-5-methyl-2-(trifluoromethyl)benzonitrile
CID 171024571
4-(aminomethyl)-2-bromo-6-chlorobenzonitrile
CID 171013325
6-(aminomethyl)-2-chloro-4-methylpyridine-3-carbonitrile
CID 58106161
5-(aminomethyl)-2,4-dichlorobenzonitrile
CID 171012671
2-(2-aminoethyl)-6-chloro-4-methylphenol
CID 83876612
2-(2,6-dichloro-4-methylphenyl)acetonitrile
CID 119013215
ethyl 2-(3-chloro-2-cyano-5-fluorophenyl)acetate
CID 134653093
ethyl 6-(aminomethyl)-3-chloro-2-cyanobenzoate
CID 134650182
2,4,5-trichloro-6-(2-chloro-6-fluoro-4-methylanilino)benzene-1,3-dicarbonitrile
CID 89300272
3-(aminomethyl)-2-methyl-6-sulfanylbenzonitrile
CID 174376171
2-(bromomethyl)-6-chloro-4-fluorobenzonitrile
CID 147490286

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-6-chloro-4-methylbenzonitrile?
The IUPAC name of 2-(aminomethyl)-6-chloro-4-methylbenzonitrile (CID 171015696) is 2-(aminomethyl)-6-chloro-4-methylbenzonitrile.
What is the SMILES notation for 2-(aminomethyl)-6-chloro-4-methylbenzonitrile?
The canonical SMILES for 2-(aminomethyl)-6-chloro-4-methylbenzonitrile is Cc1cc(Cl)c(C#N)c(CN)c1.
What is the InChIKey of 2-(aminomethyl)-6-chloro-4-methylbenzonitrile?
The InChIKey is RIGWEGCEHSQENJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN2/c1-6-2-7(4-11)8(5-12)9(10)3-6/h2-3H,4,11H2,1H3.
What are the key properties of 2-(aminomethyl)-6-chloro-4-methylbenzonitrile?
2-(aminomethyl)-6-chloro-4-methylbenzonitrile has a molecular weight of 180.64 g/mol, XLogP of 1.98, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-6-chloro-4-methylbenzonitrile is sourced from PubChem (CID 171015696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).