4-[(4,4-dimethylcycloheptyl)amino]benzoic acid

C16H23NO2 — CID 65083920

IUPAC4-[(4,4-dimethylcycloheptyl)amino]benzoic acid
SMILESCC1(C)CCCC(Nc2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C16H23NO2/c1-16(2)10-3-4-13(9-11-16)17-14-7-5-12(6-8-14)15(18)19/h5-8,13,17H,3-4,9-11H2,1-2H3,(H,18,19)
InChIKeyILSSPYCRCILKHE-UHFFFAOYSA-N
MW261.37 g/mol
LogP4.16
Rot. Bonds3

About 4-[(4,4-dimethylcycloheptyl)amino]benzoic acid

4-[(4,4-dimethylcycloheptyl)amino]benzoic acid (PubChem CID 65083920) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is 4-[(4,4-dimethylcycloheptyl)amino]benzoic acid.

Molecular Properties

Compound Name4-[(4,4-dimethylcycloheptyl)amino]benzoic acid
PubChem CID65083920
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Name4-[(4,4-dimethylcycloheptyl)amino]benzoic acid
SMILESCC1(C)CCCC(Nc2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C16H23NO2/c1-16(2)10-3-4-13(9-11-16)17-14-7-5-12(6-8-14)15(18)19/h5-8,13,17H,3-4,9-11H2,1-2H3,(H,18,19)
InChIKeyILSSPYCRCILKHE-UHFFFAOYSA-N
XLogP4.16
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5-[(4,4-dimethylcycloheptyl)amino]-2-fluorobenzoic acid
CID 65084402
N-(4-iodophenyl)-4,4-dimethylcycloheptan-1-amine
CID 65083964
4-[(4-tert-butylcyclohexyl)amino]benzoic acid
CID 43139224
4-[(1-acetylpiperidin-4-yl)amino]benzoic acid
CID 43774308
4,4-dimethyl-N-(4-propan-2-yloxyphenyl)cycloheptan-1-amine
CID 65084554
4-[[1-(1-hydroxycyclopentanecarbonyl)piperidin-4-yl]amino]benzoic acid
CID 121405119
N-[5-[(4,4-dimethylcycloheptyl)amino]-2-fluorophenyl]acetamide
CID 65083100
2-chloro-5-[(4,4-dimethylcycloheptyl)amino]-N-methylbenzamide
CID 65083154
4-[(3-aminocyclohexyl)amino]benzoic acid
CID 79459514
6-bromo-N-(4,4-dimethylcycloheptyl)pyridin-3-amine
CID 114051596
N-(4-butan-2-ylphenyl)-4,4-dimethylcycloheptan-1-amine
CID 65083892
6-[(4,4-dimethylcycloheptyl)amino]-3,4-dihydro-1H-quinolin-2-one
CID 65083527

Frequently Asked Questions

What is the IUPAC name of 4-[(4,4-dimethylcycloheptyl)amino]benzoic acid?
The IUPAC name of 4-[(4,4-dimethylcycloheptyl)amino]benzoic acid (CID 65083920) is 4-[(4,4-dimethylcycloheptyl)amino]benzoic acid.
What is the SMILES notation for 4-[(4,4-dimethylcycloheptyl)amino]benzoic acid?
The canonical SMILES for 4-[(4,4-dimethylcycloheptyl)amino]benzoic acid is CC1(C)CCCC(Nc2ccc(C(=O)O)cc2)CC1.
What is the InChIKey of 4-[(4,4-dimethylcycloheptyl)amino]benzoic acid?
The InChIKey is ILSSPYCRCILKHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-16(2)10-3-4-13(9-11-16)17-14-7-5-12(6-8-14)15(18)19/h5-8,13,17H,3-4,9-11H2,1-2H3,(H,18,19).
What are the key properties of 4-[(4,4-dimethylcycloheptyl)amino]benzoic acid?
4-[(4,4-dimethylcycloheptyl)amino]benzoic acid has a molecular weight of 261.37 g/mol, XLogP of 4.16, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,4-dimethylcycloheptyl)amino]benzoic acid is sourced from PubChem (CID 65083920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).