4-(2-ethylazepan-1-yl)-3-methylbenzoic acid

C16H23NO2 — CID 104690142

IUPAC4-(2-ethylazepan-1-yl)-3-methylbenzoic acid
SMILESCCC1CCCCCN1c1ccc(C(=O)O)cc1C
InChIInChI=1S/C16H23NO2/c1-3-14-7-5-4-6-10-17(14)15-9-8-13(16(18)19)11-12(15)2/h8-9,11,14H,3-7,10H2,1-2H3,(H,18,19)
InChIKeySPPZNLGMQFUWCI-UHFFFAOYSA-N
MW261.37 g/mol
LogP3.85
Rot. Bonds3

About 4-(2-ethylazepan-1-yl)-3-methylbenzoic acid

4-(2-ethylazepan-1-yl)-3-methylbenzoic acid (PubChem CID 104690142) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is 4-(2-ethylazepan-1-yl)-3-methylbenzoic acid.

Molecular Properties

Compound Name4-(2-ethylazepan-1-yl)-3-methylbenzoic acid
PubChem CID104690142
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Name4-(2-ethylazepan-1-yl)-3-methylbenzoic acid
SMILESCCC1CCCCCN1c1ccc(C(=O)O)cc1C
InChIInChI=1S/C16H23NO2/c1-3-14-7-5-4-6-10-17(14)15-9-8-13(16(18)19)11-12(15)2/h8-9,11,14H,3-7,10H2,1-2H3,(H,18,19)
InChIKeySPPZNLGMQFUWCI-UHFFFAOYSA-N
XLogP3.85
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-amino-3-(2-ethylazepan-1-yl)benzoic acid
CID 113441876
3-(2-ethylpiperidin-1-yl)-4-nitrobenzoic acid
CID 82784363
1-[4-(2-ethylazepan-1-yl)-3-fluorophenyl]ethanone
CID 104690171
ethyl 3-amino-4-[(2R)-2-ethylpiperidin-1-yl]benzoate
CID 86319026
2-(2-ethylpiperidin-1-yl)-5-fluorobenzoic acid
CID 43313045
5-amino-2-(2-ethylpiperidin-1-yl)benzoic acid
CID 54888136
4-(2-ethylpiperidin-1-yl)-2,3-difluorobenzoic acid
CID 114017910
N-[[4-(2-ethylpyrrolidin-1-yl)-3-methylphenyl]methyl]ethanamine
CID 55040407
4-chloro-2-(2-ethylpiperidin-1-yl)benzoic acid
CID 63081491
3-methyl-4-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)benzoic acid
CID 79918833
1-[2-(bromomethyl)-4-methylphenyl]-2-ethylazepane
CID 114054731
2-[(2R)-2-ethylpyrrolidin-1-yl]pyridine-4-carboxylic acid
CID 93394486

Frequently Asked Questions

What is the IUPAC name of 4-(2-ethylazepan-1-yl)-3-methylbenzoic acid?
The IUPAC name of 4-(2-ethylazepan-1-yl)-3-methylbenzoic acid (CID 104690142) is 4-(2-ethylazepan-1-yl)-3-methylbenzoic acid.
What is the SMILES notation for 4-(2-ethylazepan-1-yl)-3-methylbenzoic acid?
The canonical SMILES for 4-(2-ethylazepan-1-yl)-3-methylbenzoic acid is CCC1CCCCCN1c1ccc(C(=O)O)cc1C.
What is the InChIKey of 4-(2-ethylazepan-1-yl)-3-methylbenzoic acid?
The InChIKey is SPPZNLGMQFUWCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-3-14-7-5-4-6-10-17(14)15-9-8-13(16(18)19)11-12(15)2/h8-9,11,14H,3-7,10H2,1-2H3,(H,18,19).
What are the key properties of 4-(2-ethylazepan-1-yl)-3-methylbenzoic acid?
4-(2-ethylazepan-1-yl)-3-methylbenzoic acid has a molecular weight of 261.37 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethylazepan-1-yl)-3-methylbenzoic acid is sourced from PubChem (CID 104690142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).