3-amino-4-[(4-methylcycloheptyl)amino]benzoic acid

C15H22N2O2 — CID 114101708

IUPAC3-amino-4-[(4-methylcycloheptyl)amino]benzoic acid
SMILESCC1CCCC(Nc2ccc(C(=O)O)cc2N)CC1
InChIInChI=1S/C15H22N2O2/c1-10-3-2-4-12(7-5-10)17-14-8-6-11(15(18)19)9-13(14)16/h6,8-10,12,17H,2-5,7,16H2,1H3,(H,18,19)
InChIKeyCIUNBWXDUFWGEZ-UHFFFAOYSA-N
MW262.35 g/mol
LogP3.35
Rot. Bonds3

About 3-amino-4-[(4-methylcycloheptyl)amino]benzoic acid

3-amino-4-[(4-methylcycloheptyl)amino]benzoic acid (PubChem CID 114101708) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is 3-amino-4-[(4-methylcycloheptyl)amino]benzoic acid.

Molecular Properties

Compound Name3-amino-4-[(4-methylcycloheptyl)amino]benzoic acid
PubChem CID114101708
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Name3-amino-4-[(4-methylcycloheptyl)amino]benzoic acid
SMILESCC1CCCC(Nc2ccc(C(=O)O)cc2N)CC1
InChIInChI=1S/C15H22N2O2/c1-10-3-2-4-12(7-5-10)17-14-8-6-11(15(18)19)9-13(14)16/h6,8-10,12,17H,2-5,7,16H2,1H3,(H,18,19)
InChIKeyCIUNBWXDUFWGEZ-UHFFFAOYSA-N
XLogP3.35
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-(cyclooctylamino)benzoic acid
CID 54887805
3-amino-4-[(1-methylpiperidin-4-yl)amino]benzoic acid
CID 54887632
3-amino-4-[(3,3-dimethylcyclopentyl)amino]benzoic acid
CID 114550836
ethyl 3-amino-4-(cyclopentylamino)benzoate;ethyl 3-amino-4-(cyclopropylamino)benzoate
CID 160671023
5-fluoro-2-[(4-methylcycloheptyl)amino]benzoic acid
CID 114101996
3-[(4-methylcyclohexyl)amino]-4-nitrobenzoic acid
CID 82783813
propan-2-yl 3-amino-4-(cyclohexylamino)benzoate
CID 100620581
3-amino-4-[(3-methylcyclohexyl)sulfamoyl]benzoic acid
CID 81466551
1-N-(4-methylcyclohexyl)-4-methylsulfonylbenzene-1,2-diamine
CID 43448004
3-amino-4-[(3,5-dimethylcyclohexyl)amino]benzamide
CID 64732070
3-amino-4-[(3,4-dimethylcyclohexyl)amino]benzamide
CID 64738505
2-amino-5-[(4-methylcycloheptyl)amino]benzamide
CID 114101707

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[(4-methylcycloheptyl)amino]benzoic acid?
The IUPAC name of 3-amino-4-[(4-methylcycloheptyl)amino]benzoic acid (CID 114101708) is 3-amino-4-[(4-methylcycloheptyl)amino]benzoic acid.
What is the SMILES notation for 3-amino-4-[(4-methylcycloheptyl)amino]benzoic acid?
The canonical SMILES for 3-amino-4-[(4-methylcycloheptyl)amino]benzoic acid is CC1CCCC(Nc2ccc(C(=O)O)cc2N)CC1.
What is the InChIKey of 3-amino-4-[(4-methylcycloheptyl)amino]benzoic acid?
The InChIKey is CIUNBWXDUFWGEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-10-3-2-4-12(7-5-10)17-14-8-6-11(15(18)19)9-13(14)16/h6,8-10,12,17H,2-5,7,16H2,1H3,(H,18,19).
What are the key properties of 3-amino-4-[(4-methylcycloheptyl)amino]benzoic acid?
3-amino-4-[(4-methylcycloheptyl)amino]benzoic acid has a molecular weight of 262.35 g/mol, XLogP of 3.35, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[(4-methylcycloheptyl)amino]benzoic acid is sourced from PubChem (CID 114101708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).