2-chloro-6-(octan-4-ylamino)benzonitrile

C15H21ClN2 — CID 114138220

IUPAC2-chloro-6-(octan-4-ylamino)benzonitrile
SMILESCCCCC(CCC)Nc1cccc(Cl)c1C#N
InChIInChI=1S/C15H21ClN2/c1-3-5-8-12(7-4-2)18-15-10-6-9-14(16)13(15)11-17/h6,9-10,12,18H,3-5,7-8H2,1-2H3
InChIKeyJKQCIZFMNALWCX-UHFFFAOYSA-N
MW264.80 g/mol
LogP4.98
Rot. Bonds7

About 2-chloro-6-(octan-4-ylamino)benzonitrile

2-chloro-6-(octan-4-ylamino)benzonitrile (PubChem CID 114138220) has the molecular formula C15H21ClN2 and a molecular weight of 264.80 g/mol. Its IUPAC name is 2-chloro-6-(octan-4-ylamino)benzonitrile.

Molecular Properties

Compound Name2-chloro-6-(octan-4-ylamino)benzonitrile
PubChem CID114138220
Molecular FormulaC15H21ClN2
Molecular Weight264.80 g/mol
Exact Mass264.14
IUPAC Name2-chloro-6-(octan-4-ylamino)benzonitrile
SMILESCCCCC(CCC)Nc1cccc(Cl)c1C#N
InChIInChI=1S/C15H21ClN2/c1-3-5-8-12(7-4-2)18-15-10-6-9-14(16)13(15)11-17/h6,9-10,12,18H,3-5,7-8H2,1-2H3
InChIKeyJKQCIZFMNALWCX-UHFFFAOYSA-N
XLogP4.98
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.80
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-chloro-N-heptan-4-ylaniline
CID 29274819
4-chloro-2-(octan-4-ylamino)benzonitrile
CID 106024537
2-chloro-6-(1-ethoxypropan-2-ylamino)benzonitrile
CID 62502456
2-chloro-6-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]benzonitrile
CID 79249961
2-chloro-N-hexan-3-ylaniline
CID 91251146
5-fluoro-2-(octan-4-ylamino)benzonitrile
CID 106024591
3-amino-4-(octan-4-ylamino)benzonitrile
CID 114137975
2-chloro-6-(1-thiophen-2-ylethylamino)benzonitrile
CID 55023917
N-octan-4-ylaniline
CID 12779854
2-(octan-4-ylamino)-5-(trifluoromethyl)benzonitrile
CID 106024593
3-N-octan-4-ylpyridine-2,3-diamine
CID 106022702
2-chloro-6-(2,6-dichloroanilino)benzonitrile
CID 65468244

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(octan-4-ylamino)benzonitrile?
The IUPAC name of 2-chloro-6-(octan-4-ylamino)benzonitrile (CID 114138220) is 2-chloro-6-(octan-4-ylamino)benzonitrile.
What is the SMILES notation for 2-chloro-6-(octan-4-ylamino)benzonitrile?
The canonical SMILES for 2-chloro-6-(octan-4-ylamino)benzonitrile is CCCCC(CCC)Nc1cccc(Cl)c1C#N.
What is the InChIKey of 2-chloro-6-(octan-4-ylamino)benzonitrile?
The InChIKey is JKQCIZFMNALWCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2/c1-3-5-8-12(7-4-2)18-15-10-6-9-14(16)13(15)11-17/h6,9-10,12,18H,3-5,7-8H2,1-2H3.
What are the key properties of 2-chloro-6-(octan-4-ylamino)benzonitrile?
2-chloro-6-(octan-4-ylamino)benzonitrile has a molecular weight of 264.80 g/mol, XLogP of 4.98, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(octan-4-ylamino)benzonitrile is sourced from PubChem (CID 114138220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).