4-[[3-(3-chlorophenyl)cyclobutyl]amino]benzoic acid

C17H16ClNO2 — CID 43635176

IUPAC4-[[3-(3-chlorophenyl)cyclobutyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC2CC(c3cccc(Cl)c3)C2)cc1
InChIInChI=1S/C17H16ClNO2/c18-14-3-1-2-12(8-14)13-9-16(10-13)19-15-6-4-11(5-7-15)17(20)21/h1-8,13,16,19H,9-10H2,(H,20,21)
InChIKeyKSYVNVMEOSAETB-UHFFFAOYSA-N
MW301.77 g/mol
LogP4.40
Rot. Bonds4

About 4-[[3-(3-chlorophenyl)cyclobutyl]amino]benzoic acid

4-[[3-(3-chlorophenyl)cyclobutyl]amino]benzoic acid (PubChem CID 43635176) has the molecular formula C17H16ClNO2 and a molecular weight of 301.77 g/mol. Its IUPAC name is 4-[[3-(3-chlorophenyl)cyclobutyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[3-(3-chlorophenyl)cyclobutyl]amino]benzoic acid
PubChem CID43635176
Molecular FormulaC17H16ClNO2
Molecular Weight301.77 g/mol
Exact Mass301.09
IUPAC Name4-[[3-(3-chlorophenyl)cyclobutyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC2CC(c3cccc(Cl)c3)C2)cc1
InChIInChI=1S/C17H16ClNO2/c18-14-3-1-2-12(8-14)13-9-16(10-13)19-15-6-4-11(5-7-15)17(20)21/h1-8,13,16,19H,9-10H2,(H,20,21)
InChIKeyKSYVNVMEOSAETB-UHFFFAOYSA-N
XLogP4.40
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.77
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[[3-(3-chlorophenyl)cyclobutyl]amino]phenol
CID 43742874
N-[3-(3-chlorophenyl)cyclobutyl]-3-iodoaniline
CID 43635064
N-[3-(3-chlorophenyl)cyclobutyl]-3-fluoroaniline
CID 43633459
3,5-dichloro-N-[3-(3-chlorophenyl)cyclobutyl]-4-fluoroaniline
CID 107572788
5-[[3-(3-chlorophenyl)cyclobutyl]amino]-2-fluorobenzonitrile
CID 63478325
3-chloro-N-[3-(3-chlorophenyl)cyclobutyl]-5-fluoroaniline
CID 107364256
4-[[3-(3-fluorophenyl)cyclobutyl]amino]benzamide
CID 43633216
N-[3-(3-chlorophenyl)cyclobutyl]-3-nitroaniline
CID 43718066
5-chloro-N-[3-(3-chlorophenyl)cyclobutyl]-2-fluoroaniline
CID 43635416
2,6-dibromo-N-[3-(3-chlorophenyl)cyclobutyl]aniline
CID 107597455
4-[[3-(3-chlorophenyl)cyclobutyl]amino]butanoic acid
CID 60782735
4-[[4-(3-chlorophenyl)piperidin-1-yl]methyl]benzoic acid
CID 122033759

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(3-chlorophenyl)cyclobutyl]amino]benzoic acid?
The IUPAC name of 4-[[3-(3-chlorophenyl)cyclobutyl]amino]benzoic acid (CID 43635176) is 4-[[3-(3-chlorophenyl)cyclobutyl]amino]benzoic acid.
What is the SMILES notation for 4-[[3-(3-chlorophenyl)cyclobutyl]amino]benzoic acid?
The canonical SMILES for 4-[[3-(3-chlorophenyl)cyclobutyl]amino]benzoic acid is O=C(O)c1ccc(NC2CC(c3cccc(Cl)c3)C2)cc1.
What is the InChIKey of 4-[[3-(3-chlorophenyl)cyclobutyl]amino]benzoic acid?
The InChIKey is KSYVNVMEOSAETB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO2/c18-14-3-1-2-12(8-14)13-9-16(10-13)19-15-6-4-11(5-7-15)17(20)21/h1-8,13,16,19H,9-10H2,(H,20,21).
What are the key properties of 4-[[3-(3-chlorophenyl)cyclobutyl]amino]benzoic acid?
4-[[3-(3-chlorophenyl)cyclobutyl]amino]benzoic acid has a molecular weight of 301.77 g/mol, XLogP of 4.40, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(3-chlorophenyl)cyclobutyl]amino]benzoic acid is sourced from PubChem (CID 43635176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).