4-[3-[(1S,2S)-1-[(dimethylamino)methyl]-2-hydroxycyclohexyl]phenoxy]butanoic acid

C19H29NO4 — CID 69027497

IUPAC4-[3-[(1S,2S)-1-[(dimethylamino)methyl]-2-hydroxycyclohexyl]phenoxy]butanoic acid
SMILESCN(C)C[C@@]1(c2cccc(OCCCC(=O)O)c2)CCCC[C@@H]1O
InChIInChI=1S/C19H29NO4/c1-20(2)14-19(11-4-3-9-17(19)21)15-7-5-8-16(13-15)24-12-6-10-18(22)23/h5,7-8,13,17,21H,3-4,6,9-12,14H2,1-2H3,(H,22,23)/t17-,19+/m0/s1
InChIKeyXTWZCRDDMMYUDX-PKOBYXMFSA-N
MW335.44 g/mol
LogP2.66
Rot. Bonds8

About 4-[3-[(1S,2S)-1-[(dimethylamino)methyl]-2-hydroxycyclohexyl]phenoxy]butanoic acid

4-[3-[(1S,2S)-1-[(dimethylamino)methyl]-2-hydroxycyclohexyl]phenoxy]butanoic acid (PubChem CID 69027497) has the molecular formula C19H29NO4 and a molecular weight of 335.44 g/mol. Its IUPAC name is 4-[3-[(1S,2S)-1-[(dimethylamino)methyl]-2-hydroxycyclohexyl]phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[3-[(1S,2S)-1-[(dimethylamino)methyl]-2-hydroxycyclohexyl]phenoxy]butanoic acid
PubChem CID69027497
Molecular FormulaC19H29NO4
Molecular Weight335.44 g/mol
Exact Mass335.21
IUPAC Name4-[3-[(1S,2S)-1-[(dimethylamino)methyl]-2-hydroxycyclohexyl]phenoxy]butanoic acid
SMILESCN(C)C[C@@]1(c2cccc(OCCCC(=O)O)c2)CCCC[C@@H]1O
InChIInChI=1S/C19H29NO4/c1-20(2)14-19(11-4-3-9-17(19)21)15-7-5-8-16(13-15)24-12-6-10-18(22)23/h5,7-8,13,17,21H,3-4,6,9-12,14H2,1-2H3,(H,22,23)/t17-,19+/m0/s1
InChIKeyXTWZCRDDMMYUDX-PKOBYXMFSA-N
XLogP2.66
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.44
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[3-[(1S,2S)-1-[(dimethylamino)methyl]-2-hydroxycyclohexyl]phenoxy]butanoic acid with MolForge

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Related Compounds

trans-(1S,2R)-2-(3,4-dichlorophenyl)-2-[(dimethylamino)methyl]cyclohexan-1-ol
CID 58954805
2-(carboxymethyl)-2-(3-methoxyphenyl)cyclohexane-1-carboxylic acid
CID 23345433
cis-(1S,2R)-2-(carboxymethyl)-2-(3-methoxyphenyl)cyclohexane-1-carboxylic acid
CID 70627225
trans-(1S,2R)-2-[(dimethylamino)methyl]-2-[4-(trifluoromethyl)phenyl]cyclohexan-1-ol
CID 58954868
2-[(dimethylamino)methyl]-2-[4-(trifluoromethyl)phenyl]cyclohexan-1-ol
CID 68673933
4-[3-(3-chlorophenoxy)propyl-methylamino]butanoic acid
CID 119134826
3-(3-fluorophenoxy)-N-(2-hydroxycyclohexyl)-N-methylpropanamide
CID 102634743
3-[2-[cyclohexyl(methyl)amino]ethoxy]benzoic acid
CID 22680674
[(1R,2R)-2-[(dimethylamino)methyl]-1-(3-methoxyphenyl)cyclohexyl] decanoate
CID 68612471
4-[3-(2-cyclopentyloxy-3-pyridinyl)phenoxy]butanoic acid
CID 121447444
3-[2-[3-(dimethylamino)phenoxy]ethyl-methylamino]propanoic acid
CID 82224178
3-[3-[cyclobutylmethyl(methyl)amino]propoxy]benzoic acid
CID 63073190

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(1S,2S)-1-[(dimethylamino)methyl]-2-hydroxycyclohexyl]phenoxy]butanoic acid?
The IUPAC name of 4-[3-[(1S,2S)-1-[(dimethylamino)methyl]-2-hydroxycyclohexyl]phenoxy]butanoic acid (CID 69027497) is 4-[3-[(1S,2S)-1-[(dimethylamino)methyl]-2-hydroxycyclohexyl]phenoxy]butanoic acid.
What is the SMILES notation for 4-[3-[(1S,2S)-1-[(dimethylamino)methyl]-2-hydroxycyclohexyl]phenoxy]butanoic acid?
The canonical SMILES for 4-[3-[(1S,2S)-1-[(dimethylamino)methyl]-2-hydroxycyclohexyl]phenoxy]butanoic acid is CN(C)C[C@@]1(c2cccc(OCCCC(=O)O)c2)CCCC[C@@H]1O.
What is the InChIKey of 4-[3-[(1S,2S)-1-[(dimethylamino)methyl]-2-hydroxycyclohexyl]phenoxy]butanoic acid?
The InChIKey is XTWZCRDDMMYUDX-PKOBYXMFSA-N. The full InChI is InChI=1S/C19H29NO4/c1-20(2)14-19(11-4-3-9-17(19)21)15-7-5-8-16(13-15)24-12-6-10-18(22)23/h5,7-8,13,17,21H,3-4,6,9-12,14H2,1-2H3,(H,22,23)/t17-,19+/m0/s1.
What are the key properties of 4-[3-[(1S,2S)-1-[(dimethylamino)methyl]-2-hydroxycyclohexyl]phenoxy]butanoic acid?
4-[3-[(1S,2S)-1-[(dimethylamino)methyl]-2-hydroxycyclohexyl]phenoxy]butanoic acid has a molecular weight of 335.44 g/mol, XLogP of 2.66, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(1S,2S)-1-[(dimethylamino)methyl]-2-hydroxycyclohexyl]phenoxy]butanoic acid is sourced from PubChem (CID 69027497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).