5-bromo-2-[[3-(2-chlorophenyl)cyclobutyl]amino]benzonitrile

C17H14BrClN2 — CID 82692709

IUPAC5-bromo-2-[[3-(2-chlorophenyl)cyclobutyl]amino]benzonitrile
SMILESN#Cc1cc(Br)ccc1NC1CC(c2ccccc2Cl)C1
InChIInChI=1S/C17H14BrClN2/c18-13-5-6-17(12(7-13)10-20)21-14-8-11(9-14)15-3-1-2-4-16(15)19/h1-7,11,14,21H,8-9H2
InChIKeyLGBBNVIONNKOGY-UHFFFAOYSA-N
MW361.67 g/mol
LogP5.33
Rot. Bonds3

About 5-bromo-2-[[3-(2-chlorophenyl)cyclobutyl]amino]benzonitrile

5-bromo-2-[[3-(2-chlorophenyl)cyclobutyl]amino]benzonitrile (PubChem CID 82692709) has the molecular formula C17H14BrClN2 and a molecular weight of 361.67 g/mol. Its IUPAC name is 5-bromo-2-[[3-(2-chlorophenyl)cyclobutyl]amino]benzonitrile.

Molecular Properties

Compound Name5-bromo-2-[[3-(2-chlorophenyl)cyclobutyl]amino]benzonitrile
PubChem CID82692709
Molecular FormulaC17H14BrClN2
Molecular Weight361.67 g/mol
Exact Mass360.00
IUPAC Name5-bromo-2-[[3-(2-chlorophenyl)cyclobutyl]amino]benzonitrile
SMILESN#Cc1cc(Br)ccc1NC1CC(c2ccccc2Cl)C1
InChIInChI=1S/C17H14BrClN2/c18-13-5-6-17(12(7-13)10-20)21-14-8-11(9-14)15-3-1-2-4-16(15)19/h1-7,11,14,21H,8-9H2
InChIKeyLGBBNVIONNKOGY-UHFFFAOYSA-N
XLogP5.33
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.67
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-chloro-2-[[3-(2-chlorophenyl)cyclobutyl]amino]benzonitrile
CID 43681675
2-[[3-(2-chlorophenyl)cyclobutyl]amino]-6-methylbenzonitrile
CID 107803326
5-fluoro-2-[[3-(2-methylphenyl)cyclobutyl]amino]benzonitrile
CID 79034251
5-bromo-2-(3,4-dihydro-2H-chromen-4-ylamino)benzonitrile
CID 82707909
2-[(2-aminocyclopropyl)amino]-5-bromobenzonitrile
CID 114893877
N-[3-(2-bromophenyl)cyclobutyl]-2,4-dichloroaniline
CID 43633020
5-bromo-2-(spiro[4.5]decan-8-ylamino)benzonitrile
CID 114817827
4-bromo-N-[3-(3-bromophenyl)cyclobutyl]-2-chloroaniline
CID 43635239
2-bromo-N-[3-(2-bromophenyl)cyclobutyl]-4-chloroaniline
CID 81262120
N-[3-(2-chlorophenyl)cyclobutyl]-3-methylaniline
CID 43632546
3-bromo-N-[3-(2-chlorophenyl)cyclobutyl]-4-fluoroaniline
CID 104775924
5-bromo-2-[(2,2-dimethylcyclopropyl)amino]benzonitrile
CID 114890613

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[[3-(2-chlorophenyl)cyclobutyl]amino]benzonitrile?
The IUPAC name of 5-bromo-2-[[3-(2-chlorophenyl)cyclobutyl]amino]benzonitrile (CID 82692709) is 5-bromo-2-[[3-(2-chlorophenyl)cyclobutyl]amino]benzonitrile.
What is the SMILES notation for 5-bromo-2-[[3-(2-chlorophenyl)cyclobutyl]amino]benzonitrile?
The canonical SMILES for 5-bromo-2-[[3-(2-chlorophenyl)cyclobutyl]amino]benzonitrile is N#Cc1cc(Br)ccc1NC1CC(c2ccccc2Cl)C1.
What is the InChIKey of 5-bromo-2-[[3-(2-chlorophenyl)cyclobutyl]amino]benzonitrile?
The InChIKey is LGBBNVIONNKOGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrClN2/c18-13-5-6-17(12(7-13)10-20)21-14-8-11(9-14)15-3-1-2-4-16(15)19/h1-7,11,14,21H,8-9H2.
What are the key properties of 5-bromo-2-[[3-(2-chlorophenyl)cyclobutyl]amino]benzonitrile?
5-bromo-2-[[3-(2-chlorophenyl)cyclobutyl]amino]benzonitrile has a molecular weight of 361.67 g/mol, XLogP of 5.33, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[[3-(2-chlorophenyl)cyclobutyl]amino]benzonitrile is sourced from PubChem (CID 82692709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).