2-(1-methylazepan-4-yl)oxybenzoic acid

C14H19NO3 — CID 117053972

IUPAC2-(1-methylazepan-4-yl)oxybenzoic acid
SMILESCN1CCCC(Oc2ccccc2C(=O)O)CC1
InChIInChI=1S/C14H19NO3/c1-15-9-4-5-11(8-10-15)18-13-7-3-2-6-12(13)14(16)17/h2-3,6-7,11H,4-5,8-10H2,1H3,(H,16,17)
InChIKeySAMZTHVEQSGMPP-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.25
Rot. Bonds3

About 2-(1-methylazepan-4-yl)oxybenzoic acid

2-(1-methylazepan-4-yl)oxybenzoic acid (PubChem CID 117053972) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 2-(1-methylazepan-4-yl)oxybenzoic acid.

Molecular Properties

Compound Name2-(1-methylazepan-4-yl)oxybenzoic acid
PubChem CID117053972
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name2-(1-methylazepan-4-yl)oxybenzoic acid
SMILESCN1CCCC(Oc2ccccc2C(=O)O)CC1
InChIInChI=1S/C14H19NO3/c1-15-9-4-5-11(8-10-15)18-13-7-3-2-6-12(13)14(16)17/h2-3,6-7,11H,4-5,8-10H2,1H3,(H,16,17)
InChIKeySAMZTHVEQSGMPP-UHFFFAOYSA-N
XLogP2.25
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1-methylpiperidin-4-yl)oxybenzoic acid
CID 39203185
2-(4-propan-2-ylcyclohexyl)oxybenzoic acid
CID 70444480
4-bromo-2-(1-methylpiperidin-4-yl)oxybenzoic acid
CID 114907573
2-(1-methylpiperidin-4-yl)oxy-4-pyrrolidin-1-ylbenzoic acid
CID 68532853
2-(1-methylpiperidin-4-yl)oxybenzenecarboximidamide;hydrochloride
CID 82240674
3-[2-(1-methylpiperidin-4-yl)oxyphenyl]propanoic acid
CID 115005802
2-methoxy-3-(1-methylpyrrolidin-3-yl)oxybenzoic acid
CID 115005109
2-(3,4-dimethylcyclohexyl)oxybenzoic acid
CID 64745909
2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]benzoic acid
CID 170367933
methyl 2-[2-(1-methylpiperidin-4-yl)oxyphenyl]acetate
CID 117054228
2-[3-methoxy-2-(1-methylpiperidin-3-yl)oxyphenyl]-2-oxoacetic acid
CID 117473276
methyl 2-cyclohexyloxybenzoate
CID 11345342

Frequently Asked Questions

What is the IUPAC name of 2-(1-methylazepan-4-yl)oxybenzoic acid?
The IUPAC name of 2-(1-methylazepan-4-yl)oxybenzoic acid (CID 117053972) is 2-(1-methylazepan-4-yl)oxybenzoic acid.
What is the SMILES notation for 2-(1-methylazepan-4-yl)oxybenzoic acid?
The canonical SMILES for 2-(1-methylazepan-4-yl)oxybenzoic acid is CN1CCCC(Oc2ccccc2C(=O)O)CC1.
What is the InChIKey of 2-(1-methylazepan-4-yl)oxybenzoic acid?
The InChIKey is SAMZTHVEQSGMPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-15-9-4-5-11(8-10-15)18-13-7-3-2-6-12(13)14(16)17/h2-3,6-7,11H,4-5,8-10H2,1H3,(H,16,17).
What are the key properties of 2-(1-methylazepan-4-yl)oxybenzoic acid?
2-(1-methylazepan-4-yl)oxybenzoic acid has a molecular weight of 249.31 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylazepan-4-yl)oxybenzoic acid is sourced from PubChem (CID 117053972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).