2-chloro-5-[(3-methyl-2-phenylbutyl)amino]benzonitrile

C18H19ClN2 — CID 107875945

IUPAC2-chloro-5-[(3-methyl-2-phenylbutyl)amino]benzonitrile
SMILESCC(C)C(CNc1ccc(Cl)c(C#N)c1)c1ccccc1
InChIInChI=1S/C18H19ClN2/c1-13(2)17(14-6-4-3-5-7-14)12-21-16-8-9-18(19)15(10-16)11-20/h3-10,13,17,21H,12H2,1-2H3
InChIKeyWULLRAQQCBWZBG-UHFFFAOYSA-N
MW298.82 g/mol
LogP5.06
Rot. Bonds5

About 2-chloro-5-[(3-methyl-2-phenylbutyl)amino]benzonitrile

2-chloro-5-[(3-methyl-2-phenylbutyl)amino]benzonitrile (PubChem CID 107875945) has the molecular formula C18H19ClN2 and a molecular weight of 298.82 g/mol. Its IUPAC name is 2-chloro-5-[(3-methyl-2-phenylbutyl)amino]benzonitrile.

Molecular Properties

Compound Name2-chloro-5-[(3-methyl-2-phenylbutyl)amino]benzonitrile
PubChem CID107875945
Molecular FormulaC18H19ClN2
Molecular Weight298.82 g/mol
Exact Mass298.12
IUPAC Name2-chloro-5-[(3-methyl-2-phenylbutyl)amino]benzonitrile
SMILESCC(C)C(CNc1ccc(Cl)c(C#N)c1)c1ccccc1
InChIInChI=1S/C18H19ClN2/c1-13(2)17(14-6-4-3-5-7-14)12-21-16-8-9-18(19)15(10-16)11-20/h3-10,13,17,21H,12H2,1-2H3
InChIKeyWULLRAQQCBWZBG-UHFFFAOYSA-N
XLogP5.06
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.82
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-chloro-5-(2-methylpropylamino)benzonitrile
CID 43686844
3,5-difluoro-N-(3-methyl-2-phenylbutyl)aniline
CID 107875822
2-chloro-5-(2-phenylethylamino)benzonitrile
CID 43425627
2-fluoro-4-[(3-methyl-2-phenylbutyl)amino]phenol
CID 107876208
3-(3-chloro-4-cyanoanilino)-2-phenylpropanoic acid
CID 62945342
2-chloro-4-[(4-hydroxy-3,3-dimethyl-2-phenylbutyl)amino]benzonitrile
CID 133400367
2-chloro-4-(2,4-dimethylpentylamino)benzonitrile
CID 114200100
[3-[(3-methyl-2-phenylbutyl)amino]phenyl]methanol
CID 107875961
2-chloro-5-[1-(3-cyanophenyl)ethylamino]benzonitrile
CID 43781788
2-nitro-5-(2-phenylpropylamino)benzonitrile
CID 104591522
2-chloro-4-[[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]amino]benzonitrile
CID 133297837
2-chloro-5-[2-(sulfanylamino)ethylamino]benzonitrile
CID 137474064

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[(3-methyl-2-phenylbutyl)amino]benzonitrile?
The IUPAC name of 2-chloro-5-[(3-methyl-2-phenylbutyl)amino]benzonitrile (CID 107875945) is 2-chloro-5-[(3-methyl-2-phenylbutyl)amino]benzonitrile.
What is the SMILES notation for 2-chloro-5-[(3-methyl-2-phenylbutyl)amino]benzonitrile?
The canonical SMILES for 2-chloro-5-[(3-methyl-2-phenylbutyl)amino]benzonitrile is CC(C)C(CNc1ccc(Cl)c(C#N)c1)c1ccccc1.
What is the InChIKey of 2-chloro-5-[(3-methyl-2-phenylbutyl)amino]benzonitrile?
The InChIKey is WULLRAQQCBWZBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2/c1-13(2)17(14-6-4-3-5-7-14)12-21-16-8-9-18(19)15(10-16)11-20/h3-10,13,17,21H,12H2,1-2H3.
What are the key properties of 2-chloro-5-[(3-methyl-2-phenylbutyl)amino]benzonitrile?
2-chloro-5-[(3-methyl-2-phenylbutyl)amino]benzonitrile has a molecular weight of 298.82 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[(3-methyl-2-phenylbutyl)amino]benzonitrile is sourced from PubChem (CID 107875945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).