4-(1-methylazepan-4-yl)benzoic acid

C14H19NO2 — CID 83841215

IUPAC4-(1-methylazepan-4-yl)benzoic acid
SMILESCN1CCCC(c2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C14H19NO2/c1-15-9-2-3-11(8-10-15)12-4-6-13(7-5-12)14(16)17/h4-7,11H,2-3,8-10H2,1H3,(H,16,17)
InChIKeyLQROWQSHUIZURS-UHFFFAOYSA-N
MW233.31 g/mol
LogP2.58
Rot. Bonds2

About 4-(1-methylazepan-4-yl)benzoic acid

4-(1-methylazepan-4-yl)benzoic acid (PubChem CID 83841215) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is 4-(1-methylazepan-4-yl)benzoic acid.

Molecular Properties

Compound Name4-(1-methylazepan-4-yl)benzoic acid
PubChem CID83841215
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Name4-(1-methylazepan-4-yl)benzoic acid
SMILESCN1CCCC(c2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C14H19NO2/c1-15-9-2-3-11(8-10-15)12-4-6-13(7-5-12)14(16)17/h4-7,11H,2-3,8-10H2,1H3,(H,16,17)
InChIKeyLQROWQSHUIZURS-UHFFFAOYSA-N
XLogP2.58
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2,2-dimethyl-3-[4-(1-methylazepan-4-yl)phenyl]propanoic acid
CID 117467737
4-(4-cyclobutylphenyl)benzoic acid
CID 116506494
2-amino-3-[4-(1-methylazepan-4-yl)phenyl]propanoic acid
CID 117442921
1-[4-(1-methylazepan-4-yl)phenyl]cyclopropan-1-ol
CID 117365932
2-[4-(1-methylpiperidin-4-yl)phenyl]cyclopropane-1-carboxylic acid
CID 116988137
[4-(1-methylazepan-4-yl)phenyl]methanamine
CID 83836852
4-(4-methylcyclohexyl)benzoic acid
CID 56632428
3-amino-1-[4-(1-methylpiperidin-4-yl)phenyl]propan-1-one
CID 117368627
1-[4-(1-methylpiperidin-4-yl)phenyl]cyclopentane-1-carboxylic acid
CID 117463978
2-methyl-1-[4-(1-methylazepan-4-yl)phenyl]propan-2-amine
CID 117405843
1-[4-(1-methylpiperidin-4-yl)phenyl]pentan-1-one
CID 101453044
2-[3-(1-methylpiperidin-4-yl)phenyl]-2-oxoacetic acid
CID 117370492

Frequently Asked Questions

What is the IUPAC name of 4-(1-methylazepan-4-yl)benzoic acid?
The IUPAC name of 4-(1-methylazepan-4-yl)benzoic acid (CID 83841215) is 4-(1-methylazepan-4-yl)benzoic acid.
What is the SMILES notation for 4-(1-methylazepan-4-yl)benzoic acid?
The canonical SMILES for 4-(1-methylazepan-4-yl)benzoic acid is CN1CCCC(c2ccc(C(=O)O)cc2)CC1.
What is the InChIKey of 4-(1-methylazepan-4-yl)benzoic acid?
The InChIKey is LQROWQSHUIZURS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2/c1-15-9-2-3-11(8-10-15)12-4-6-13(7-5-12)14(16)17/h4-7,11H,2-3,8-10H2,1H3,(H,16,17).
What are the key properties of 4-(1-methylazepan-4-yl)benzoic acid?
4-(1-methylazepan-4-yl)benzoic acid has a molecular weight of 233.31 g/mol, XLogP of 2.58, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methylazepan-4-yl)benzoic acid is sourced from PubChem (CID 83841215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).