3-chloro-2-(4,4-dimethylazepan-1-yl)benzoic acid

C15H20ClNO2 — CID 114067335

IUPAC3-chloro-2-(4,4-dimethylazepan-1-yl)benzoic acid
SMILESCC1(C)CCCN(c2c(Cl)cccc2C(=O)O)CC1
InChIInChI=1S/C15H20ClNO2/c1-15(2)7-4-9-17(10-8-15)13-11(14(18)19)5-3-6-12(13)16/h3,5-6H,4,7-10H2,1-2H3,(H,18,19)
InChIKeyXDLMAGZTJHFPRM-UHFFFAOYSA-N
MW281.78 g/mol
LogP4.05
Rot. Bonds2

About 3-chloro-2-(4,4-dimethylazepan-1-yl)benzoic acid

3-chloro-2-(4,4-dimethylazepan-1-yl)benzoic acid (PubChem CID 114067335) has the molecular formula C15H20ClNO2 and a molecular weight of 281.78 g/mol. Its IUPAC name is 3-chloro-2-(4,4-dimethylazepan-1-yl)benzoic acid.

Molecular Properties

Compound Name3-chloro-2-(4,4-dimethylazepan-1-yl)benzoic acid
PubChem CID114067335
Molecular FormulaC15H20ClNO2
Molecular Weight281.78 g/mol
Exact Mass281.12
IUPAC Name3-chloro-2-(4,4-dimethylazepan-1-yl)benzoic acid
SMILESCC1(C)CCCN(c2c(Cl)cccc2C(=O)O)CC1
InChIInChI=1S/C15H20ClNO2/c1-15(2)7-4-9-17(10-8-15)13-11(14(18)19)5-3-6-12(13)16/h3,5-6H,4,7-10H2,1-2H3,(H,18,19)
InChIKeyXDLMAGZTJHFPRM-UHFFFAOYSA-N
XLogP4.05
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.78
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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3-chloro-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-fluorobenzoic acid
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2-(Butan-2-ylamino)-3-chloro-5-fluorobenzoic acid
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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(4,4-dimethylazepan-1-yl)benzoic acid?
The IUPAC name of 3-chloro-2-(4,4-dimethylazepan-1-yl)benzoic acid (CID 114067335) is 3-chloro-2-(4,4-dimethylazepan-1-yl)benzoic acid.
What is the SMILES notation for 3-chloro-2-(4,4-dimethylazepan-1-yl)benzoic acid?
The canonical SMILES for 3-chloro-2-(4,4-dimethylazepan-1-yl)benzoic acid is CC1(C)CCCN(c2c(Cl)cccc2C(=O)O)CC1.
What is the InChIKey of 3-chloro-2-(4,4-dimethylazepan-1-yl)benzoic acid?
The InChIKey is XDLMAGZTJHFPRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO2/c1-15(2)7-4-9-17(10-8-15)13-11(14(18)19)5-3-6-12(13)16/h3,5-6H,4,7-10H2,1-2H3,(H,18,19).
What are the key properties of 3-chloro-2-(4,4-dimethylazepan-1-yl)benzoic acid?
3-chloro-2-(4,4-dimethylazepan-1-yl)benzoic acid has a molecular weight of 281.78 g/mol, XLogP of 4.05, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(4,4-dimethylazepan-1-yl)benzoic acid is sourced from PubChem (CID 114067335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).