2-[4-[[[2-(hydroxymethyl)cyclohexyl]amino]methyl]phenyl]propanoic acid

C17H25NO3 — CID 106362480

IUPAC2-[4-[[[2-(hydroxymethyl)cyclohexyl]amino]methyl]phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(CNC2CCCCC2CO)cc1
InChIInChI=1S/C17H25NO3/c1-12(17(20)21)14-8-6-13(7-9-14)10-18-16-5-3-2-4-15(16)11-19/h6-9,12,15-16,18-19H,2-5,10-11H2,1H3,(H,20,21)
InChIKeyZYWVJLUPJLZTFL-UHFFFAOYSA-N
MW291.39 g/mol
LogP2.52
Rot. Bonds6

About 2-[4-[[[2-(hydroxymethyl)cyclohexyl]amino]methyl]phenyl]propanoic acid

2-[4-[[[2-(hydroxymethyl)cyclohexyl]amino]methyl]phenyl]propanoic acid (PubChem CID 106362480) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 2-[4-[[[2-(hydroxymethyl)cyclohexyl]amino]methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[4-[[[2-(hydroxymethyl)cyclohexyl]amino]methyl]phenyl]propanoic acid
PubChem CID106362480
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name2-[4-[[[2-(hydroxymethyl)cyclohexyl]amino]methyl]phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(CNC2CCCCC2CO)cc1
InChIInChI=1S/C17H25NO3/c1-12(17(20)21)14-8-6-13(7-9-14)10-18-16-5-3-2-4-15(16)11-19/h6-9,12,15-16,18-19H,2-5,10-11H2,1H3,(H,20,21)
InChIKeyZYWVJLUPJLZTFL-UHFFFAOYSA-N
XLogP2.52
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-[4-[[[2-(hydroxymethyl)cyclohexyl]amino]methyl]phenyl]propanoic acid with MolForge

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Related Compounds

2-[4-[(2-bicyclo[2.2.1]heptanylamino)methyl]phenyl]propanoic acid
CID 103254735
[2-[(4-cyclopropylphenyl)methylamino]cyclopentyl]methanol
CID 106359397
trans-(1R,2R)-2-[(4-propan-2-ylphenyl)methylamino]cyclohexan-1-ol
CID 104923295
2-[4-[[(3-methylcyclopentyl)amino]methyl]phenyl]propanoic acid
CID 103266906
1-N,2-N-bis[(4-propan-2-ylphenyl)methyl]cyclohexane-1,2-diamine
CID 18914017
(2S)-2-[4-[[(1R,2S)-2-hydroxycyclopentyl]methyl]phenyl]propanoic acid
CID 10037656
2-[4-[[(1R,2S)-2-hydroxycyclopentyl]methyl]phenyl]propanoic acid
CID 13148395
N-ethyl-2-[4-[[[2-(hydroxymethyl)cyclohexyl]amino]methyl]phenoxy]acetamide
CID 111440202
[2-[(3,4-dibromophenyl)methylamino]cyclohexyl]methanol
CID 113255328
3-[[[2-(hydroxymethyl)cyclopentyl]amino]methyl]benzoic acid
CID 106362458
5-[[[2-(hydroxymethyl)cyclopentyl]amino]methyl]-1-benzofuran-2-carboxylic acid
CID 106362472
[2-[(4-propoxyphenyl)methylamino]cyclopentyl]methanol
CID 103700395

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[2-(hydroxymethyl)cyclohexyl]amino]methyl]phenyl]propanoic acid?
The IUPAC name of 2-[4-[[[2-(hydroxymethyl)cyclohexyl]amino]methyl]phenyl]propanoic acid (CID 106362480) is 2-[4-[[[2-(hydroxymethyl)cyclohexyl]amino]methyl]phenyl]propanoic acid.
What is the SMILES notation for 2-[4-[[[2-(hydroxymethyl)cyclohexyl]amino]methyl]phenyl]propanoic acid?
The canonical SMILES for 2-[4-[[[2-(hydroxymethyl)cyclohexyl]amino]methyl]phenyl]propanoic acid is CC(C(=O)O)c1ccc(CNC2CCCCC2CO)cc1.
What is the InChIKey of 2-[4-[[[2-(hydroxymethyl)cyclohexyl]amino]methyl]phenyl]propanoic acid?
The InChIKey is ZYWVJLUPJLZTFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-12(17(20)21)14-8-6-13(7-9-14)10-18-16-5-3-2-4-15(16)11-19/h6-9,12,15-16,18-19H,2-5,10-11H2,1H3,(H,20,21).
What are the key properties of 2-[4-[[[2-(hydroxymethyl)cyclohexyl]amino]methyl]phenyl]propanoic acid?
2-[4-[[[2-(hydroxymethyl)cyclohexyl]amino]methyl]phenyl]propanoic acid has a molecular weight of 291.39 g/mol, XLogP of 2.52, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[2-(hydroxymethyl)cyclohexyl]amino]methyl]phenyl]propanoic acid is sourced from PubChem (CID 106362480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).