4-[(3-hydroxycyclohexyl)methylamino]-3-methylbenzoic acid

C15H21NO3 — CID 114148427

IUPAC4-[(3-hydroxycyclohexyl)methylamino]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1NCC1CCCC(O)C1
InChIInChI=1S/C15H21NO3/c1-10-7-12(15(18)19)5-6-14(10)16-9-11-3-2-4-13(17)8-11/h5-7,11,13,16-17H,2-4,8-9H2,1H3,(H,18,19)
InChIKeyHMZMHPIVHRYPSL-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.66
Rot. Bonds4

About 4-[(3-hydroxycyclohexyl)methylamino]-3-methylbenzoic acid

4-[(3-hydroxycyclohexyl)methylamino]-3-methylbenzoic acid (PubChem CID 114148427) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 4-[(3-hydroxycyclohexyl)methylamino]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[(3-hydroxycyclohexyl)methylamino]-3-methylbenzoic acid
PubChem CID114148427
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name4-[(3-hydroxycyclohexyl)methylamino]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1NCC1CCCC(O)C1
InChIInChI=1S/C15H21NO3/c1-10-7-12(15(18)19)5-6-14(10)16-9-11-3-2-4-13(17)8-11/h5-7,11,13,16-17H,2-4,8-9H2,1H3,(H,18,19)
InChIKeyHMZMHPIVHRYPSL-UHFFFAOYSA-N
XLogP2.66
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-4-(piperidin-4-ylmethylamino)benzoic acid
CID 79707293
4-[(3-hydroxycyclohexyl)methylamino]-2-methylbenzoic acid
CID 106136559
3-amino-4-[(3-hydroxycyclohexyl)methylamino]benzamide
CID 106119994
4-(cyclobutylmethylcarbamoylamino)-3-methylbenzoic acid
CID 61198174
3-methyl-4-(thiolan-2-ylmethylamino)benzoic acid
CID 80585481
4-tert-butyl-N-[(3-hydroxycyclohexyl)methyl]benzamide
CID 103691136
2-[(3-hydroxycyclohexyl)methylamino]-4-methylpyridine-3-carboxylic acid
CID 114148584
3-methyl-4-[(1-methylpiperidin-3-yl)methylamino]benzamide
CID 62656715
4-[(3-hydroxycyclohexyl)methylamino]-3-nitrobenzamide
CID 103703416
2-[(3-hydroxycyclohexyl)methylamino]-4-methylbenzonitrile
CID 114147390
4-(3,4-dimethylphenyl)-N-[(3-hydroxycyclohexyl)methyl]-4-oxobutanamide
CID 111460092
3-acetamido-N-[(3-hydroxycyclohexyl)methyl]-4-methylbenzamide
CID 111460374

Frequently Asked Questions

What is the IUPAC name of 4-[(3-hydroxycyclohexyl)methylamino]-3-methylbenzoic acid?
The IUPAC name of 4-[(3-hydroxycyclohexyl)methylamino]-3-methylbenzoic acid (CID 114148427) is 4-[(3-hydroxycyclohexyl)methylamino]-3-methylbenzoic acid.
What is the SMILES notation for 4-[(3-hydroxycyclohexyl)methylamino]-3-methylbenzoic acid?
The canonical SMILES for 4-[(3-hydroxycyclohexyl)methylamino]-3-methylbenzoic acid is Cc1cc(C(=O)O)ccc1NCC1CCCC(O)C1.
What is the InChIKey of 4-[(3-hydroxycyclohexyl)methylamino]-3-methylbenzoic acid?
The InChIKey is HMZMHPIVHRYPSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-10-7-12(15(18)19)5-6-14(10)16-9-11-3-2-4-13(17)8-11/h5-7,11,13,16-17H,2-4,8-9H2,1H3,(H,18,19).
What are the key properties of 4-[(3-hydroxycyclohexyl)methylamino]-3-methylbenzoic acid?
4-[(3-hydroxycyclohexyl)methylamino]-3-methylbenzoic acid has a molecular weight of 263.34 g/mol, XLogP of 2.66, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-hydroxycyclohexyl)methylamino]-3-methylbenzoic acid is sourced from PubChem (CID 114148427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).