4-[(3-hydroxycyclohexyl)methylamino]-2-methylbenzoic acid

C15H21NO3 — CID 106136559

IUPAC4-[(3-hydroxycyclohexyl)methylamino]-2-methylbenzoic acid
SMILESCc1cc(NCC2CCCC(O)C2)ccc1C(=O)O
InChIInChI=1S/C15H21NO3/c1-10-7-12(5-6-14(10)15(18)19)16-9-11-3-2-4-13(17)8-11/h5-7,11,13,16-17H,2-4,8-9H2,1H3,(H,18,19)
InChIKeyPAOWCTPCANIWRF-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.66
Rot. Bonds4

About 4-[(3-hydroxycyclohexyl)methylamino]-2-methylbenzoic acid

4-[(3-hydroxycyclohexyl)methylamino]-2-methylbenzoic acid (PubChem CID 106136559) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 4-[(3-hydroxycyclohexyl)methylamino]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[(3-hydroxycyclohexyl)methylamino]-2-methylbenzoic acid
PubChem CID106136559
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name4-[(3-hydroxycyclohexyl)methylamino]-2-methylbenzoic acid
SMILESCc1cc(NCC2CCCC(O)C2)ccc1C(=O)O
InChIInChI=1S/C15H21NO3/c1-10-7-12(5-6-14(10)15(18)19)16-9-11-3-2-4-13(17)8-11/h5-7,11,13,16-17H,2-4,8-9H2,1H3,(H,18,19)
InChIKeyPAOWCTPCANIWRF-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

4-[(3-hydroxycyclohexyl)methylamino]-3-methylbenzoic acid
CID 114148427
2-fluoro-4-[(3-hydroxycyclopentyl)methylamino]benzoic acid
CID 106137573
1-[2-amino-5-[(3-hydroxycyclohexyl)methylamino]phenyl]ethanone
CID 106119986
2-chloro-4-[(3-methylcyclohexyl)methylamino]benzoic acid
CID 114131828
1-(3,4-dimethylphenyl)-3-[(3-hydroxycyclohexyl)methyl]urea
CID 111472619
3-[(naphthalen-2-ylamino)methyl]cyclohexan-1-ol
CID 106136822
2-bromo-4-[(3-hydroxycyclobutyl)methylamino]benzoic acid
CID 107282162
N'-(3,4-dimethylphenyl)-N-[(3-hydroxycyclohexyl)methyl]oxamide
CID 111490629
2-[(3-hydroxycyclohexyl)methylamino]-4-methylpyridine-3-carboxylic acid
CID 114148584
2-[(3-hydroxycyclohexyl)methylamino]-4-methylpyrimidine-5-carboxylic acid
CID 114148420
2-[(3-hydroxycyclopentyl)methylamino]-3-methylbenzoic acid
CID 106137569
2-[(3-hydroxycyclohexyl)methylamino]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid
CID 106137616

Frequently Asked Questions

What is the IUPAC name of 4-[(3-hydroxycyclohexyl)methylamino]-2-methylbenzoic acid?
The IUPAC name of 4-[(3-hydroxycyclohexyl)methylamino]-2-methylbenzoic acid (CID 106136559) is 4-[(3-hydroxycyclohexyl)methylamino]-2-methylbenzoic acid.
What is the SMILES notation for 4-[(3-hydroxycyclohexyl)methylamino]-2-methylbenzoic acid?
The canonical SMILES for 4-[(3-hydroxycyclohexyl)methylamino]-2-methylbenzoic acid is Cc1cc(NCC2CCCC(O)C2)ccc1C(=O)O.
What is the InChIKey of 4-[(3-hydroxycyclohexyl)methylamino]-2-methylbenzoic acid?
The InChIKey is PAOWCTPCANIWRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-10-7-12(5-6-14(10)15(18)19)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]-2-methylbenzoic acid?
4-[(3-hydroxycyclohexyl)methylamino]-2-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]-2-methylbenzoic acid is sourced from PubChem (CID 106136559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).