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

C14H20N2O2 — CID 112578959

IUPAC3-amino-2-(4-methylazepan-1-yl)benzoic acid
SMILESCC1CCCN(c2c(N)cccc2C(=O)O)CC1
InChIInChI=1S/C14H20N2O2/c1-10-4-3-8-16(9-7-10)13-11(14(17)18)5-2-6-12(13)15/h2,5-6,10H,3-4,7-9,15H2,1H3,(H,17,18)
InChIKeyNZQRHSAUNBMRGE-UHFFFAOYSA-N
MW248.33 g/mol
LogP2.59
Rot. Bonds2

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

3-amino-2-(4-methylazepan-1-yl)benzoic acid (PubChem CID 112578959) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 3-amino-2-(4-methylazepan-1-yl)benzoic acid.

Molecular Properties

Compound Name3-amino-2-(4-methylazepan-1-yl)benzoic acid
PubChem CID112578959
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name3-amino-2-(4-methylazepan-1-yl)benzoic acid
SMILESCC1CCCN(c2c(N)cccc2C(=O)O)CC1
InChIInChI=1S/C14H20N2O2/c1-10-4-3-8-16(9-7-10)13-11(14(17)18)5-2-6-12(13)15/h2,5-6,10H,3-4,7-9,15H2,1H3,(H,17,18)
InChIKeyNZQRHSAUNBMRGE-UHFFFAOYSA-N
XLogP2.59
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 52.59
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

3-amino-2-(3-methylpiperidin-1-yl)benzoic acid
CID 112577649
3-amino-2-(4,4-dimethylpiperidin-1-yl)benzoic acid
CID 112578849
3-amino-2-(4-methylpiperazin-1-yl)benzoic acid
CID 84698678
3-amino-2-(azetidin-1-yl)benzamide
CID 130548096
3-amino-2-(4-methylsulfonylpiperazin-1-yl)benzoic acid
CID 115934949
(3-amino-2-methylphenyl)-(4-methylazepan-1-yl)methanone
CID 55247851
2-amino-4-fluoro-5-(4-methylazepan-1-yl)benzoic acid
CID 63627237
3-amino-2-(2,2,6,6-tetramethylmorpholin-4-yl)benzoic acid
CID 102745199
3-amino-2-(3-hydroxy-4-methylpiperidin-1-yl)benzamide
CID 102964134
1-[2-amino-4-(4-methylazepan-1-yl)phenyl]ethanone
CID 104528853
4-methyl-2-(4-methylazepan-1-yl)benzoic acid
CID 63627425
methyl 3-amino-2-[4-(hydroxymethyl)piperidin-1-yl]benzoate
CID 112577545

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(4-methylazepan-1-yl)benzoic acid?
The IUPAC name of 3-amino-2-(4-methylazepan-1-yl)benzoic acid (CID 112578959) is 3-amino-2-(4-methylazepan-1-yl)benzoic acid.
What is the SMILES notation for 3-amino-2-(4-methylazepan-1-yl)benzoic acid?
The canonical SMILES for 3-amino-2-(4-methylazepan-1-yl)benzoic acid is CC1CCCN(c2c(N)cccc2C(=O)O)CC1.
What is the InChIKey of 3-amino-2-(4-methylazepan-1-yl)benzoic acid?
The InChIKey is NZQRHSAUNBMRGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-10-4-3-8-16(9-7-10)13-11(14(17)18)5-2-6-12(13)15/h2,5-6,10H,3-4,7-9,15H2,1H3,(H,17,18).
What are the key properties of 3-amino-2-(4-methylazepan-1-yl)benzoic acid?
3-amino-2-(4-methylazepan-1-yl)benzoic acid has a molecular weight of 248.33 g/mol, XLogP of 2.59, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(4-methylazepan-1-yl)benzoic acid is sourced from PubChem (CID 112578959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).