4-[(4-cyclohexylbutan-2-ylamino)methyl]benzoic acid

C18H27NO2 — CID 122031433

IUPAC4-[(4-cyclohexylbutan-2-ylamino)methyl]benzoic acid
SMILESCC(CCC1CCCCC1)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C18H27NO2/c1-14(7-8-15-5-3-2-4-6-15)19-13-16-9-11-17(12-10-16)18(20)21/h9-12,14-15,19H,2-8,13H2,1H3,(H,20,21)
InChIKeyUKXDEGATDOOFGV-UHFFFAOYSA-N
MW289.42 g/mol
LogP4.22
Rot. Bonds7

About 4-[(4-cyclohexylbutan-2-ylamino)methyl]benzoic acid

4-[(4-cyclohexylbutan-2-ylamino)methyl]benzoic acid (PubChem CID 122031433) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is 4-[(4-cyclohexylbutan-2-ylamino)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(4-cyclohexylbutan-2-ylamino)methyl]benzoic acid
PubChem CID122031433
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Name4-[(4-cyclohexylbutan-2-ylamino)methyl]benzoic acid
SMILESCC(CCC1CCCCC1)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C18H27NO2/c1-14(7-8-15-5-3-2-4-6-15)19-13-16-9-11-17(12-10-16)18(20)21/h9-12,14-15,19H,2-8,13H2,1H3,(H,20,21)
InChIKeyUKXDEGATDOOFGV-UHFFFAOYSA-N
XLogP4.22
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[[[(1R)-1-cycloheptylethyl]amino]methyl]benzoic acid
CID 81389676
4-[(cyclooctylmethylamino)methyl]benzoic acid
CID 122030513
4-[(4-methoxybutan-2-ylamino)methyl]benzoic acid
CID 64605268
4-[[1-(3,5-dimethylpiperidin-1-yl)propan-2-ylamino]methyl]benzoic acid
CID 122030648
4-[[[2-cyclohexylethyl(methyl)carbamoyl]amino]methyl]benzoic acid
CID 122019621
4-[(4-cyclopentylbutylamino)methyl]benzoic acid
CID 122031644
4-[[(4-methoxy-4-oxobutan-2-yl)amino]methyl]benzoic acid
CID 114283698
4-[(4-cyclopentylbutanoylamino)methyl]benzoic acid
CID 119165577
4-[(cyclooctylamino)methyl]benzoic acid;hydrochloride
CID 17158513
4-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]benzoic acid
CID 124594633
(2S)-2-(4-cyclohexylbutan-2-ylamino)-3-phenylpropanoic acid
CID 122037642
2-(4-cyclohexylbutan-2-ylamino)-N-methylacetamide
CID 115706807

Frequently Asked Questions

What is the IUPAC name of 4-[(4-cyclohexylbutan-2-ylamino)methyl]benzoic acid?
The IUPAC name of 4-[(4-cyclohexylbutan-2-ylamino)methyl]benzoic acid (CID 122031433) is 4-[(4-cyclohexylbutan-2-ylamino)methyl]benzoic acid.
What is the SMILES notation for 4-[(4-cyclohexylbutan-2-ylamino)methyl]benzoic acid?
The canonical SMILES for 4-[(4-cyclohexylbutan-2-ylamino)methyl]benzoic acid is CC(CCC1CCCCC1)NCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(4-cyclohexylbutan-2-ylamino)methyl]benzoic acid?
The InChIKey is UKXDEGATDOOFGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO2/c1-14(7-8-15-5-3-2-4-6-15)19-13-16-9-11-17(12-10-16)18(20)21/h9-12,14-15,19H,2-8,13H2,1H3,(H,20,21).
What are the key properties of 4-[(4-cyclohexylbutan-2-ylamino)methyl]benzoic acid?
4-[(4-cyclohexylbutan-2-ylamino)methyl]benzoic acid has a molecular weight of 289.42 g/mol, XLogP of 4.22, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-cyclohexylbutan-2-ylamino)methyl]benzoic acid is sourced from PubChem (CID 122031433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).