2-[butyl(methyl)amino]-6-chlorobenzonitrile

C12H15ClN2 — CID 60678513

IUPAC2-[butyl(methyl)amino]-6-chlorobenzonitrile
SMILESCCCCN(C)c1cccc(Cl)c1C#N
InChIInChI=1S/C12H15ClN2/c1-3-4-8-15(2)12-7-5-6-11(13)10(12)9-14/h5-7H,3-4,8H2,1-2H3
InChIKeyJIEPINADGJXPFP-UHFFFAOYSA-N
MW222.72 g/mol
LogP3.45
Rot. Bonds4

About 2-[butyl(methyl)amino]-6-chlorobenzonitrile

2-[butyl(methyl)amino]-6-chlorobenzonitrile (PubChem CID 60678513) has the molecular formula C12H15ClN2 and a molecular weight of 222.72 g/mol. Its IUPAC name is 2-[butyl(methyl)amino]-6-chlorobenzonitrile.

Molecular Properties

Compound Name2-[butyl(methyl)amino]-6-chlorobenzonitrile
PubChem CID60678513
Molecular FormulaC12H15ClN2
Molecular Weight222.72 g/mol
Exact Mass222.09
IUPAC Name2-[butyl(methyl)amino]-6-chlorobenzonitrile
SMILESCCCCN(C)c1cccc(Cl)c1C#N
InChIInChI=1S/C12H15ClN2/c1-3-4-8-15(2)12-7-5-6-11(13)10(12)9-14/h5-7H,3-4,8H2,1-2H3
InChIKeyJIEPINADGJXPFP-UHFFFAOYSA-N
XLogP3.45
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.72
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[butyl(methyl)amino]-6-chlorobenzonitrile?
The IUPAC name of 2-[butyl(methyl)amino]-6-chlorobenzonitrile (CID 60678513) is 2-[butyl(methyl)amino]-6-chlorobenzonitrile.
What is the SMILES notation for 2-[butyl(methyl)amino]-6-chlorobenzonitrile?
The canonical SMILES for 2-[butyl(methyl)amino]-6-chlorobenzonitrile is CCCCN(C)c1cccc(Cl)c1C#N.
What is the InChIKey of 2-[butyl(methyl)amino]-6-chlorobenzonitrile?
The InChIKey is JIEPINADGJXPFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2/c1-3-4-8-15(2)12-7-5-6-11(13)10(12)9-14/h5-7H,3-4,8H2,1-2H3.
What are the key properties of 2-[butyl(methyl)amino]-6-chlorobenzonitrile?
2-[butyl(methyl)amino]-6-chlorobenzonitrile has a molecular weight of 222.72 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butyl(methyl)amino]-6-chlorobenzonitrile is sourced from PubChem (CID 60678513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).