4-amino-3-(2-ethylazepan-1-yl)benzoic acid

C15H22N2O2 — CID 113441876

IUPAC4-amino-3-(2-ethylazepan-1-yl)benzoic acid
SMILESCCC1CCCCCN1c1cc(C(=O)O)ccc1N
InChIInChI=1S/C15H22N2O2/c1-2-12-6-4-3-5-9-17(12)14-10-11(15(18)19)7-8-13(14)16/h7-8,10,12H,2-6,9,16H2,1H3,(H,18,19)
InChIKeyWETNGYCJXPBJRI-UHFFFAOYSA-N
MW262.35 g/mol
LogP3.13
Rot. Bonds3

About 4-amino-3-(2-ethylazepan-1-yl)benzoic acid

4-amino-3-(2-ethylazepan-1-yl)benzoic acid (PubChem CID 113441876) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is 4-amino-3-(2-ethylazepan-1-yl)benzoic acid.

Molecular Properties

Compound Name4-amino-3-(2-ethylazepan-1-yl)benzoic acid
PubChem CID113441876
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Name4-amino-3-(2-ethylazepan-1-yl)benzoic acid
SMILESCCC1CCCCCN1c1cc(C(=O)O)ccc1N
InChIInChI=1S/C15H22N2O2/c1-2-12-6-4-3-5-9-17(12)14-10-11(15(18)19)7-8-13(14)16/h7-8,10,12H,2-6,9,16H2,1H3,(H,18,19)
InChIKeyWETNGYCJXPBJRI-UHFFFAOYSA-N
XLogP3.13
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-(2-ethylazepan-1-yl)-3-methylbenzoic acid
CID 104690142
4-amino-3-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]benzoic acid
CID 82796247
3-(2-ethylpiperidin-1-yl)-4-nitrobenzoic acid
CID 82784363
ethyl 3-amino-4-[(2R)-2-ethylpiperidin-1-yl]benzoate
CID 86319026
4-amino-3-[2-(hydroxymethyl)piperidin-1-yl]-N-methylbenzamide
CID 63357388
5-amino-2-(2-ethylpiperidin-1-yl)benzoic acid
CID 54888136
2-(2-ethylazepan-1-yl)-4,5-difluoroaniline
CID 112751845
1-[4-(2-ethylazepan-1-yl)-3-fluorophenyl]ethanone
CID 104690171
4-amino-N-ethyl-3-[2-(hydroxymethyl)pyrrolidin-1-yl]benzamide
CID 63360665
3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-4-aminobenzoic acid
CID 82796122
3-amino-N-ethyl-4-(2-ethylpyrrolidin-1-yl)benzamide
CID 83000265
ethyl 4-amino-3-[2-(3-hydroxypropyl)pyrrolidin-1-yl]benzoate
CID 82775130

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(2-ethylazepan-1-yl)benzoic acid?
The IUPAC name of 4-amino-3-(2-ethylazepan-1-yl)benzoic acid (CID 113441876) is 4-amino-3-(2-ethylazepan-1-yl)benzoic acid.
What is the SMILES notation for 4-amino-3-(2-ethylazepan-1-yl)benzoic acid?
The canonical SMILES for 4-amino-3-(2-ethylazepan-1-yl)benzoic acid is CCC1CCCCCN1c1cc(C(=O)O)ccc1N.
What is the InChIKey of 4-amino-3-(2-ethylazepan-1-yl)benzoic acid?
The InChIKey is WETNGYCJXPBJRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-2-12-6-4-3-5-9-17(12)14-10-11(15(18)19)7-8-13(14)16/h7-8,10,12H,2-6,9,16H2,1H3,(H,18,19).
What are the key properties of 4-amino-3-(2-ethylazepan-1-yl)benzoic acid?
4-amino-3-(2-ethylazepan-1-yl)benzoic acid has a molecular weight of 262.35 g/mol, XLogP of 3.13, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(2-ethylazepan-1-yl)benzoic acid is sourced from PubChem (CID 113441876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).