2-chloro-4-[ethyl(2-ethylbutyl)amino]benzonitrile

C15H21ClN2 — CID 63510951

IUPAC2-chloro-4-[ethyl(2-ethylbutyl)amino]benzonitrile
SMILESCCC(CC)CN(CC)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C15H21ClN2/c1-4-12(5-2)11-18(6-3)14-8-7-13(10-17)15(16)9-14/h7-9,12H,4-6,11H2,1-3H3
InChIKeyNQTQICCNRXSGPN-UHFFFAOYSA-N
MW264.80 g/mol
LogP4.47
Rot. Bonds6

About 2-chloro-4-[ethyl(2-ethylbutyl)amino]benzonitrile

2-chloro-4-[ethyl(2-ethylbutyl)amino]benzonitrile (PubChem CID 63510951) has the molecular formula C15H21ClN2 and a molecular weight of 264.80 g/mol. Its IUPAC name is 2-chloro-4-[ethyl(2-ethylbutyl)amino]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[ethyl(2-ethylbutyl)amino]benzonitrile
PubChem CID63510951
Molecular FormulaC15H21ClN2
Molecular Weight264.80 g/mol
Exact Mass264.14
IUPAC Name2-chloro-4-[ethyl(2-ethylbutyl)amino]benzonitrile
SMILESCCC(CC)CN(CC)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C15H21ClN2/c1-4-12(5-2)11-18(6-3)14-8-7-13(10-17)15(16)9-14/h7-9,12H,4-6,11H2,1-3H3
InChIKeyNQTQICCNRXSGPN-UHFFFAOYSA-N
XLogP4.47
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.80
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[ethyl(2-ethylbutyl)amino]benzonitrile?
The IUPAC name of 2-chloro-4-[ethyl(2-ethylbutyl)amino]benzonitrile (CID 63510951) is 2-chloro-4-[ethyl(2-ethylbutyl)amino]benzonitrile.
What is the SMILES notation for 2-chloro-4-[ethyl(2-ethylbutyl)amino]benzonitrile?
The canonical SMILES for 2-chloro-4-[ethyl(2-ethylbutyl)amino]benzonitrile is CCC(CC)CN(CC)c1ccc(C#N)c(Cl)c1.
What is the InChIKey of 2-chloro-4-[ethyl(2-ethylbutyl)amino]benzonitrile?
The InChIKey is NQTQICCNRXSGPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2/c1-4-12(5-2)11-18(6-3)14-8-7-13(10-17)15(16)9-14/h7-9,12H,4-6,11H2,1-3H3.
What are the key properties of 2-chloro-4-[ethyl(2-ethylbutyl)amino]benzonitrile?
2-chloro-4-[ethyl(2-ethylbutyl)amino]benzonitrile has a molecular weight of 264.80 g/mol, XLogP of 4.47, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[ethyl(2-ethylbutyl)amino]benzonitrile is sourced from PubChem (CID 63510951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).