3-chloro-4-[(4-propylazepan-1-yl)methyl]benzoic acid

C17H24ClNO2 — CID 102669988

IUPAC3-chloro-4-[(4-propylazepan-1-yl)methyl]benzoic acid
SMILESCCCC1CCCN(Cc2ccc(C(=O)O)cc2Cl)CC1
InChIInChI=1S/C17H24ClNO2/c1-2-4-13-5-3-9-19(10-8-13)12-15-7-6-14(17(20)21)11-16(15)18/h6-7,11,13H,2-5,8-10,12H2,1H3,(H,20,21)
InChIKeyLZANCQRPXBCPKS-UHFFFAOYSA-N
MW309.84 g/mol
LogP4.44
Rot. Bonds5

About 3-chloro-4-[(4-propylazepan-1-yl)methyl]benzoic acid

3-chloro-4-[(4-propylazepan-1-yl)methyl]benzoic acid (PubChem CID 102669988) has the molecular formula C17H24ClNO2 and a molecular weight of 309.84 g/mol. Its IUPAC name is 3-chloro-4-[(4-propylazepan-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name3-chloro-4-[(4-propylazepan-1-yl)methyl]benzoic acid
PubChem CID102669988
Molecular FormulaC17H24ClNO2
Molecular Weight309.84 g/mol
Exact Mass309.15
IUPAC Name3-chloro-4-[(4-propylazepan-1-yl)methyl]benzoic acid
SMILESCCCC1CCCN(Cc2ccc(C(=O)O)cc2Cl)CC1
InChIInChI=1S/C17H24ClNO2/c1-2-4-13-5-3-9-19(10-8-13)12-15-7-6-14(17(20)21)11-16(15)18/h6-7,11,13H,2-5,8-10,12H2,1H3,(H,20,21)
InChIKeyLZANCQRPXBCPKS-UHFFFAOYSA-N
XLogP4.44
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.84
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-methyl-4-[(4-propylazepan-1-yl)methyl]benzoic acid
CID 114485554
3-bromo-4-[(3-propylpyrrolidin-1-yl)methyl]benzoic acid
CID 102768108
2-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]-2-oxoacetic acid
CID 117422866
4-[(3-tert-butylpyrrolidin-1-yl)methyl]-3-chlorobenzoic acid
CID 102670024
3-chloro-4-[(4,4-diethylpiperidin-1-yl)methyl]benzoic acid
CID 102669962
3-chloro-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzoic acid
CID 102669966
4-chloro-3-[(4-propoxyazepan-1-yl)methyl]benzoic acid
CID 138003876
3-chloro-4-[[4-(2-methylpropyl)piperazin-1-yl]methyl]benzoic acid
CID 102669952
3-bromo-4-[(4-propylpiperidin-1-yl)methyl]benzohydrazide
CID 102774559
3-chloro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]benzoic acid;hydrochloride
CID 166594023
4-[(3-ethylpiperidin-1-yl)methyl]-3-methylbenzoic acid
CID 114485403
(3-chloro-4-methylphenyl)-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]methanone
CID 59278521

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(4-propylazepan-1-yl)methyl]benzoic acid?
The IUPAC name of 3-chloro-4-[(4-propylazepan-1-yl)methyl]benzoic acid (CID 102669988) is 3-chloro-4-[(4-propylazepan-1-yl)methyl]benzoic acid.
What is the SMILES notation for 3-chloro-4-[(4-propylazepan-1-yl)methyl]benzoic acid?
The canonical SMILES for 3-chloro-4-[(4-propylazepan-1-yl)methyl]benzoic acid is CCCC1CCCN(Cc2ccc(C(=O)O)cc2Cl)CC1.
What is the InChIKey of 3-chloro-4-[(4-propylazepan-1-yl)methyl]benzoic acid?
The InChIKey is LZANCQRPXBCPKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClNO2/c1-2-4-13-5-3-9-19(10-8-13)12-15-7-6-14(17(20)21)11-16(15)18/h6-7,11,13H,2-5,8-10,12H2,1H3,(H,20,21).
What are the key properties of 3-chloro-4-[(4-propylazepan-1-yl)methyl]benzoic acid?
3-chloro-4-[(4-propylazepan-1-yl)methyl]benzoic acid has a molecular weight of 309.84 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(4-propylazepan-1-yl)methyl]benzoic acid is sourced from PubChem (CID 102669988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).