2-chloro-5-[[3-(4-methylphenyl)cyclobutyl]amino]benzonitrile

C18H17ClN2 — CID 43686969

IUPAC2-chloro-5-[[3-(4-methylphenyl)cyclobutyl]amino]benzonitrile
SMILESCc1ccc(C2CC(Nc3ccc(Cl)c(C#N)c3)C2)cc1
InChIInChI=1S/C18H17ClN2/c1-12-2-4-13(5-3-12)14-8-17(9-14)21-16-6-7-18(19)15(10-16)11-20/h2-7,10,14,17,21H,8-9H2,1H3
InChIKeyFSIVOGFOHGQCCB-UHFFFAOYSA-N
MW296.80 g/mol
LogP4.88
Rot. Bonds3

About 2-chloro-5-[[3-(4-methylphenyl)cyclobutyl]amino]benzonitrile

2-chloro-5-[[3-(4-methylphenyl)cyclobutyl]amino]benzonitrile (PubChem CID 43686969) has the molecular formula C18H17ClN2 and a molecular weight of 296.80 g/mol. Its IUPAC name is 2-chloro-5-[[3-(4-methylphenyl)cyclobutyl]amino]benzonitrile.

Molecular Properties

Compound Name2-chloro-5-[[3-(4-methylphenyl)cyclobutyl]amino]benzonitrile
PubChem CID43686969
Molecular FormulaC18H17ClN2
Molecular Weight296.80 g/mol
Exact Mass296.11
IUPAC Name2-chloro-5-[[3-(4-methylphenyl)cyclobutyl]amino]benzonitrile
SMILESCc1ccc(C2CC(Nc3ccc(Cl)c(C#N)c3)C2)cc1
InChIInChI=1S/C18H17ClN2/c1-12-2-4-13(5-3-12)14-8-17(9-14)21-16-6-7-18(19)15(10-16)11-20/h2-7,10,14,17,21H,8-9H2,1H3
InChIKeyFSIVOGFOHGQCCB-UHFFFAOYSA-N
XLogP4.88
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.80
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-chloro-4-methyl-N-[3-(4-methylphenyl)cyclobutyl]aniline
CID 43632833
2-[4-[[3-(4-methylphenyl)cyclobutyl]amino]phenyl]acetonitrile
CID 43722321
2,5-dichloro-N-[3-(4-methylphenyl)cyclobutyl]aniline
CID 43632803
3-iodo-4-methyl-N-[3-(4-methylphenyl)cyclobutyl]aniline
CID 43716332
3-fluoro-N-[3-(4-methylphenyl)cyclobutyl]aniline
CID 43633451
4-[[3-(4-methylphenyl)cyclobutyl]amino]phenol
CID 43742864
5-[[3-(3-chlorophenyl)cyclobutyl]amino]-2-fluorobenzonitrile
CID 63478325
2-fluoro-4-[[3-(4-methylphenyl)cyclobutyl]amino]phenol
CID 64795009
2-chloro-5-[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]benzonitrile
CID 81252580
2-fluoro-5-[[3-(3-fluorophenyl)cyclobutyl]amino]benzonitrile
CID 62317861
3-bromo-5-methyl-N-[3-(4-methylphenyl)cyclobutyl]aniline
CID 107582526
3-[[3-(4-methylphenyl)cyclobutyl]amino]benzoic acid
CID 43635181

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[[3-(4-methylphenyl)cyclobutyl]amino]benzonitrile?
The IUPAC name of 2-chloro-5-[[3-(4-methylphenyl)cyclobutyl]amino]benzonitrile (CID 43686969) is 2-chloro-5-[[3-(4-methylphenyl)cyclobutyl]amino]benzonitrile.
What is the SMILES notation for 2-chloro-5-[[3-(4-methylphenyl)cyclobutyl]amino]benzonitrile?
The canonical SMILES for 2-chloro-5-[[3-(4-methylphenyl)cyclobutyl]amino]benzonitrile is Cc1ccc(C2CC(Nc3ccc(Cl)c(C#N)c3)C2)cc1.
What is the InChIKey of 2-chloro-5-[[3-(4-methylphenyl)cyclobutyl]amino]benzonitrile?
The InChIKey is FSIVOGFOHGQCCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2/c1-12-2-4-13(5-3-12)14-8-17(9-14)21-16-6-7-18(19)15(10-16)11-20/h2-7,10,14,17,21H,8-9H2,1H3.
What are the key properties of 2-chloro-5-[[3-(4-methylphenyl)cyclobutyl]amino]benzonitrile?
2-chloro-5-[[3-(4-methylphenyl)cyclobutyl]amino]benzonitrile has a molecular weight of 296.80 g/mol, XLogP of 4.88, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[[3-(4-methylphenyl)cyclobutyl]amino]benzonitrile is sourced from PubChem (CID 43686969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).