4-methoxy-2-[(2-methylcyclohexyl)methylamino]benzoic acid

C16H23NO3 — CID 81303992

IUPAC4-methoxy-2-[(2-methylcyclohexyl)methylamino]benzoic acid
SMILESCOc1ccc(C(=O)O)c(NCC2CCCCC2C)c1
InChIInChI=1S/C16H23NO3/c1-11-5-3-4-6-12(11)10-17-15-9-13(20-2)7-8-14(15)16(18)19/h7-9,11-12,17H,3-6,10H2,1-2H3,(H,18,19)
InChIKeyBEFLIQDTAJKFPD-UHFFFAOYSA-N
MW277.36 g/mol
LogP3.63
Rot. Bonds5

About 4-methoxy-2-[(2-methylcyclohexyl)methylamino]benzoic acid

4-methoxy-2-[(2-methylcyclohexyl)methylamino]benzoic acid (PubChem CID 81303992) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 4-methoxy-2-[(2-methylcyclohexyl)methylamino]benzoic acid.

Molecular Properties

Compound Name4-methoxy-2-[(2-methylcyclohexyl)methylamino]benzoic acid
PubChem CID81303992
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name4-methoxy-2-[(2-methylcyclohexyl)methylamino]benzoic acid
SMILESCOc1ccc(C(=O)O)c(NCC2CCCCC2C)c1
InChIInChI=1S/C16H23NO3/c1-11-5-3-4-6-12(11)10-17-15-9-13(20-2)7-8-14(15)16(18)19/h7-9,11-12,17H,3-6,10H2,1-2H3,(H,18,19)
InChIKeyBEFLIQDTAJKFPD-UHFFFAOYSA-N
XLogP3.63
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
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

2-chloro-4-[(2-methylcyclohexyl)methylamino]benzoic acid
CID 63511718
2-amino-4-[(2-methylcyclohexyl)methylamino]benzoic acid
CID 104500472
3-[(2-methylcyclohexyl)methylamino]pyridazine-4-carboxylic acid
CID 80517643
4-methoxy-2-(phenacylamino)benzoic acid
CID 595749
2-(3-ethoxypropylamino)-4-methoxybenzoic acid
CID 81305278
4-methoxy-2-(methylamino)benzoic acid
CID 70479848
4-[(2-methylcyclopentyl)methylamino]-2-(trifluoromethyl)benzoic acid
CID 107420706
2-[[1-(hydroxymethyl)cyclohexyl]methylamino]-4-methoxybenzoic acid
CID 103968378
2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-4-methoxybenzoic acid
CID 114009470
4-methoxy-2-(3-propoxypropylamino)benzoic acid
CID 82947075
4-methoxy-2-(2-piperidin-1-ylpropylamino)benzoic acid
CID 81300803
2-(cyclopropylcarbamoylamino)-4-methoxybenzoic acid
CID 113304992

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-[(2-methylcyclohexyl)methylamino]benzoic acid?
The IUPAC name of 4-methoxy-2-[(2-methylcyclohexyl)methylamino]benzoic acid (CID 81303992) is 4-methoxy-2-[(2-methylcyclohexyl)methylamino]benzoic acid.
What is the SMILES notation for 4-methoxy-2-[(2-methylcyclohexyl)methylamino]benzoic acid?
The canonical SMILES for 4-methoxy-2-[(2-methylcyclohexyl)methylamino]benzoic acid is COc1ccc(C(=O)O)c(NCC2CCCCC2C)c1.
What is the InChIKey of 4-methoxy-2-[(2-methylcyclohexyl)methylamino]benzoic acid?
The InChIKey is BEFLIQDTAJKFPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-11-5-3-4-6-12(11)10-17-15-9-13(20-2)7-8-14(15)16(18)19/h7-9,11-12,17H,3-6,10H2,1-2H3,(H,18,19).
What are the key properties of 4-methoxy-2-[(2-methylcyclohexyl)methylamino]benzoic acid?
4-methoxy-2-[(2-methylcyclohexyl)methylamino]benzoic acid has a molecular weight of 277.36 g/mol, XLogP of 3.63, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-[(2-methylcyclohexyl)methylamino]benzoic acid is sourced from PubChem (CID 81303992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).