2-[[1-(hydroxymethyl)cyclohexyl]methylamino]-4-methoxybenzoic acid

C16H23NO4 — CID 103968378

IUPAC2-[[1-(hydroxymethyl)cyclohexyl]methylamino]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)c(NCC2(CO)CCCCC2)c1
InChIInChI=1S/C16H23NO4/c1-21-12-5-6-13(15(19)20)14(9-12)17-10-16(11-18)7-3-2-4-8-16/h5-6,9,17-18H,2-4,7-8,10-11H2,1H3,(H,19,20)
InChIKeyLEDVZGGSOPSDPB-UHFFFAOYSA-N
MW293.36 g/mol
LogP2.75
Rot. Bonds6

About 2-[[1-(hydroxymethyl)cyclohexyl]methylamino]-4-methoxybenzoic acid

2-[[1-(hydroxymethyl)cyclohexyl]methylamino]-4-methoxybenzoic acid (PubChem CID 103968378) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is 2-[[1-(hydroxymethyl)cyclohexyl]methylamino]-4-methoxybenzoic acid.

Molecular Properties

Compound Name2-[[1-(hydroxymethyl)cyclohexyl]methylamino]-4-methoxybenzoic acid
PubChem CID103968378
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name2-[[1-(hydroxymethyl)cyclohexyl]methylamino]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)c(NCC2(CO)CCCCC2)c1
InChIInChI=1S/C16H23NO4/c1-21-12-5-6-13(15(19)20)14(9-12)17-10-16(11-18)7-3-2-4-8-16/h5-6,9,17-18H,2-4,7-8,10-11H2,1H3,(H,19,20)
InChIKeyLEDVZGGSOPSDPB-UHFFFAOYSA-N
XLogP2.75
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

[1-[(2-amino-5-methoxyanilino)methyl]cyclohexyl]methanol
CID 103965437
2-hydroxy-N-[[1-(hydroxymethyl)cyclohexyl]methyl]-4-methoxybenzamide
CID 115701396
[1-[(4-methoxy-2-nitroanilino)methyl]cyclopentyl]methanol
CID 115360765
2,3-difluoro-4-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzoic acid
CID 103967280
4-methoxy-2-(2-piperidin-1-ylpropylamino)benzoic acid
CID 81300803
2-[[1-(hydroxymethyl)cyclopentyl]methylamino]-5-methylbenzoic acid
CID 115360531
4-bromo-2-[[1-(hydroxymethyl)cyclopropyl]methylamino]benzoic acid
CID 114907469
3-[[1-(hydroxymethyl)cyclohexyl]methylamino]pyridine-4-carboxylic acid
CID 103968372
2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-4-methoxybenzoic acid
CID 114009470
2-amino-N-[[1-(hydroxymethyl)cyclopentyl]methyl]-5-methoxybenzamide
CID 115357765
2-bromo-3-fluoro-4-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzoic acid
CID 107540461
4-amino-2-[[1-(hydroxymethyl)cyclopentyl]methylamino]benzamide
CID 115358089

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(hydroxymethyl)cyclohexyl]methylamino]-4-methoxybenzoic acid?
The IUPAC name of 2-[[1-(hydroxymethyl)cyclohexyl]methylamino]-4-methoxybenzoic acid (CID 103968378) is 2-[[1-(hydroxymethyl)cyclohexyl]methylamino]-4-methoxybenzoic acid.
What is the SMILES notation for 2-[[1-(hydroxymethyl)cyclohexyl]methylamino]-4-methoxybenzoic acid?
The canonical SMILES for 2-[[1-(hydroxymethyl)cyclohexyl]methylamino]-4-methoxybenzoic acid is COc1ccc(C(=O)O)c(NCC2(CO)CCCCC2)c1.
What is the InChIKey of 2-[[1-(hydroxymethyl)cyclohexyl]methylamino]-4-methoxybenzoic acid?
The InChIKey is LEDVZGGSOPSDPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-21-12-5-6-13(15(19)20)14(9-12)17-10-16(11-18)7-3-2-4-8-16/h5-6,9,17-18H,2-4,7-8,10-11H2,1H3,(H,19,20).
What are the key properties of 2-[[1-(hydroxymethyl)cyclohexyl]methylamino]-4-methoxybenzoic acid?
2-[[1-(hydroxymethyl)cyclohexyl]methylamino]-4-methoxybenzoic acid has a molecular weight of 293.36 g/mol, XLogP of 2.75, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(hydroxymethyl)cyclohexyl]methylamino]-4-methoxybenzoic acid is sourced from PubChem (CID 103968378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).