3-chloro-2-[cyclobutylmethyl(methyl)amino]benzonitrile

C13H15ClN2 — CID 133322090

IUPAC3-chloro-2-[cyclobutylmethyl(methyl)amino]benzonitrile
SMILESCN(CC1CCC1)c1c(Cl)cccc1C#N
InChIInChI=1S/C13H15ClN2/c1-16(9-10-4-2-5-10)13-11(8-15)6-3-7-12(13)14/h3,6-7,10H,2,4-5,9H2,1H3
InChIKeyUCFJOEBBICGKKO-UHFFFAOYSA-N
MW234.73 g/mol
LogP3.45
Rot. Bonds3

About 3-chloro-2-[cyclobutylmethyl(methyl)amino]benzonitrile

3-chloro-2-[cyclobutylmethyl(methyl)amino]benzonitrile (PubChem CID 133322090) has the molecular formula C13H15ClN2 and a molecular weight of 234.73 g/mol. Its IUPAC name is 3-chloro-2-[cyclobutylmethyl(methyl)amino]benzonitrile.

Molecular Properties

Compound Name3-chloro-2-[cyclobutylmethyl(methyl)amino]benzonitrile
PubChem CID133322090
Molecular FormulaC13H15ClN2
Molecular Weight234.73 g/mol
Exact Mass234.09
IUPAC Name3-chloro-2-[cyclobutylmethyl(methyl)amino]benzonitrile
SMILESCN(CC1CCC1)c1c(Cl)cccc1C#N
InChIInChI=1S/C13H15ClN2/c1-16(9-10-4-2-5-10)13-11(8-15)6-3-7-12(13)14/h3,6-7,10H,2,4-5,9H2,1H3
InChIKeyUCFJOEBBICGKKO-UHFFFAOYSA-N
XLogP3.45
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.73
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[cyclobutylmethyl(methyl)amino]benzonitrile?
The IUPAC name of 3-chloro-2-[cyclobutylmethyl(methyl)amino]benzonitrile (CID 133322090) is 3-chloro-2-[cyclobutylmethyl(methyl)amino]benzonitrile.
What is the SMILES notation for 3-chloro-2-[cyclobutylmethyl(methyl)amino]benzonitrile?
The canonical SMILES for 3-chloro-2-[cyclobutylmethyl(methyl)amino]benzonitrile is CN(CC1CCC1)c1c(Cl)cccc1C#N.
What is the InChIKey of 3-chloro-2-[cyclobutylmethyl(methyl)amino]benzonitrile?
The InChIKey is UCFJOEBBICGKKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2/c1-16(9-10-4-2-5-10)13-11(8-15)6-3-7-12(13)14/h3,6-7,10H,2,4-5,9H2,1H3.
What are the key properties of 3-chloro-2-[cyclobutylmethyl(methyl)amino]benzonitrile?
3-chloro-2-[cyclobutylmethyl(methyl)amino]benzonitrile has a molecular weight of 234.73 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[cyclobutylmethyl(methyl)amino]benzonitrile is sourced from PubChem (CID 133322090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).