3-[(3,4-dimethylcyclohexyl)amino]-4-methoxybenzoic acid

C16H23NO3 — CID 64746815

IUPAC3-[(3,4-dimethylcyclohexyl)amino]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1NC1CCC(C)C(C)C1
InChIInChI=1S/C16H23NO3/c1-10-4-6-13(8-11(10)2)17-14-9-12(16(18)19)5-7-15(14)20-3/h5,7,9-11,13,17H,4,6,8H2,1-3H3,(H,18,19)
InChIKeySLDPEDKCHKBRNN-UHFFFAOYSA-N
MW277.36 g/mol
LogP3.63
Rot. Bonds4

About 3-[(3,4-dimethylcyclohexyl)amino]-4-methoxybenzoic acid

3-[(3,4-dimethylcyclohexyl)amino]-4-methoxybenzoic acid (PubChem CID 64746815) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 3-[(3,4-dimethylcyclohexyl)amino]-4-methoxybenzoic acid.

Molecular Properties

Compound Name3-[(3,4-dimethylcyclohexyl)amino]-4-methoxybenzoic acid
PubChem CID64746815
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name3-[(3,4-dimethylcyclohexyl)amino]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1NC1CCC(C)C(C)C1
InChIInChI=1S/C16H23NO3/c1-10-4-6-13(8-11(10)2)17-14-9-12(16(18)19)5-7-15(14)20-3/h5,7,9-11,13,17H,4,6,8H2,1-3H3,(H,18,19)
InChIKeySLDPEDKCHKBRNN-UHFFFAOYSA-N
XLogP3.63
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2,5-dimethylcyclohexyl)amino]-4-methoxybenzoic acid
CID 64760719
4-methoxy-3-(oxan-4-ylamino)benzoic acid
CID 55229938
3-[(2,6-dimethylcyclohexyl)amino]-4-methoxybenzoic acid
CID 63743628
5-bromo-N-(3,4-dimethylcyclohexyl)-2-methoxyaniline
CID 64744839
3-[(1-cyclopropylpyrrolidin-3-yl)amino]-4-methoxybenzoic acid
CID 63742450
3-[(3,5-dimethylcyclohexyl)amino]-4-methoxybenzamide
CID 64750811
methyl 5-chloro-2-[(3,4-dimethylcyclohexyl)amino]benzoate
CID 64733383
methyl 2-[(3,4-dimethylcyclohexyl)amino]-5-fluorobenzoate
CID 64744221
3-[(3,4-dimethylcyclohexyl)carbamoyl]benzoic acid
CID 64742565
3-amino-4-[(3,4-dimethylcyclohexyl)amino]benzamide
CID 64738505
4-amino-3-[(3,4-dimethylcyclohexyl)amino]-N,N-dimethylbenzamide
CID 64740893
2-[(3,4-dimethylcyclohexyl)amino]-1,3-benzoxazole-6-carboxylic acid
CID 116691430

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dimethylcyclohexyl)amino]-4-methoxybenzoic acid?
The IUPAC name of 3-[(3,4-dimethylcyclohexyl)amino]-4-methoxybenzoic acid (CID 64746815) is 3-[(3,4-dimethylcyclohexyl)amino]-4-methoxybenzoic acid.
What is the SMILES notation for 3-[(3,4-dimethylcyclohexyl)amino]-4-methoxybenzoic acid?
The canonical SMILES for 3-[(3,4-dimethylcyclohexyl)amino]-4-methoxybenzoic acid is COc1ccc(C(=O)O)cc1NC1CCC(C)C(C)C1.
What is the InChIKey of 3-[(3,4-dimethylcyclohexyl)amino]-4-methoxybenzoic acid?
The InChIKey is SLDPEDKCHKBRNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-10-4-6-13(8-11(10)2)17-14-9-12(16(18)19)5-7-15(14)20-3/h5,7,9-11,13,17H,4,6,8H2,1-3H3,(H,18,19).
What are the key properties of 3-[(3,4-dimethylcyclohexyl)amino]-4-methoxybenzoic acid?
3-[(3,4-dimethylcyclohexyl)amino]-4-methoxybenzoic acid has a molecular weight of 277.36 g/mol, XLogP of 3.63, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dimethylcyclohexyl)amino]-4-methoxybenzoic acid is sourced from PubChem (CID 64746815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).