4-[[(2-hydroxycyclohexyl)methylamino]methyl]benzoic acid

C15H21NO3 — CID 64912854

IUPAC4-[[(2-hydroxycyclohexyl)methylamino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNCC2CCCCC2O)cc1
InChIInChI=1S/C15H21NO3/c17-14-4-2-1-3-13(14)10-16-9-11-5-7-12(8-6-11)15(18)19/h5-8,13-14,16-17H,1-4,9-10H2,(H,18,19)
InChIKeySQSRGHLHUCLHOA-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.03
Rot. Bonds5

About 4-[[(2-hydroxycyclohexyl)methylamino]methyl]benzoic acid

4-[[(2-hydroxycyclohexyl)methylamino]methyl]benzoic acid (PubChem CID 64912854) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 4-[[(2-hydroxycyclohexyl)methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(2-hydroxycyclohexyl)methylamino]methyl]benzoic acid
PubChem CID64912854
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name4-[[(2-hydroxycyclohexyl)methylamino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNCC2CCCCC2O)cc1
InChIInChI=1S/C15H21NO3/c17-14-4-2-1-3-13(14)10-16-9-11-5-7-12(8-6-11)15(18)19/h5-8,13-14,16-17H,1-4,9-10H2,(H,18,19)
InChIKeySQSRGHLHUCLHOA-UHFFFAOYSA-N
XLogP2.03
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[[(1R,2S)-2-hydroxycyclohexyl]methylcarbamoylamino]methyl]benzoic acid
CID 122019975
4-[[[(1S,2R)-2-(trifluoromethyl)cyclohexyl]methylamino]methyl]benzoic acid
CID 122034425
4-[(cyclooctylmethylamino)methyl]benzoic acid
CID 122030513
trans-(1S,2S)-2-[(benzylamino)methyl]cyclohexan-1-ol
CID 2733721
trans-(1R,2R)-2-[(benzylamino)methyl]cyclohexan-1-ol;hydrochloride
CID 12651711
trans-(1R,2R)-2-[(benzylamino)methyl]cyclooctan-1-ol
CID 13427956
2-[(benzylamino)methyl]cycloheptan-1-ol
CID 13427953
2-fluoro-4-[[(2-hydroxycyclohexyl)methylamino]methyl]benzoic acid
CID 106700137
2-[[(4-methoxyphenyl)methylamino]methyl]cyclohexan-1-ol
CID 64927668
4-[(4-cyclopentylbutylamino)methyl]benzoic acid
CID 122031644
2-[(1H-pyrrol-3-ylmethylamino)methyl]cyclohexan-1-ol
CID 66409208
4-[(2-cyclopentyloxyethylamino)methyl]benzoic acid
CID 63826606

Frequently Asked Questions

What is the IUPAC name of 4-[[(2-hydroxycyclohexyl)methylamino]methyl]benzoic acid?
The IUPAC name of 4-[[(2-hydroxycyclohexyl)methylamino]methyl]benzoic acid (CID 64912854) is 4-[[(2-hydroxycyclohexyl)methylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(2-hydroxycyclohexyl)methylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[(2-hydroxycyclohexyl)methylamino]methyl]benzoic acid is O=C(O)c1ccc(CNCC2CCCCC2O)cc1.
What is the InChIKey of 4-[[(2-hydroxycyclohexyl)methylamino]methyl]benzoic acid?
The InChIKey is SQSRGHLHUCLHOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c17-14-4-2-1-3-13(14)10-16-9-11-5-7-12(8-6-11)15(18)19/h5-8,13-14,16-17H,1-4,9-10H2,(H,18,19).
What are the key properties of 4-[[(2-hydroxycyclohexyl)methylamino]methyl]benzoic acid?
4-[[(2-hydroxycyclohexyl)methylamino]methyl]benzoic acid has a molecular weight of 263.34 g/mol, XLogP of 2.03, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-hydroxycyclohexyl)methylamino]methyl]benzoic acid is sourced from PubChem (CID 64912854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).