4-[[3-(cyclohexylmethoxy)phenyl]methylamino]-2,2-dimethylbutanoic acid

C20H31NO3 — CID 122126922

IUPAC4-[[3-(cyclohexylmethoxy)phenyl]methylamino]-2,2-dimethylbutanoic acid
SMILESCC(C)(CCNCc1cccc(OCC2CCCCC2)c1)C(=O)O
InChIInChI=1S/C20H31NO3/c1-20(2,19(22)23)11-12-21-14-17-9-6-10-18(13-17)24-15-16-7-4-3-5-8-16/h6,9-10,13,16,21H,3-5,7-8,11-12,14-15H2,1-2H3,(H,22,23)
InChIKeyYEYFXMURFIVNHO-UHFFFAOYSA-N
MW333.47 g/mol
LogP4.24
Rot. Bonds9

About 4-[[3-(cyclohexylmethoxy)phenyl]methylamino]-2,2-dimethylbutanoic acid

4-[[3-(cyclohexylmethoxy)phenyl]methylamino]-2,2-dimethylbutanoic acid (PubChem CID 122126922) has the molecular formula C20H31NO3 and a molecular weight of 333.47 g/mol. Its IUPAC name is 4-[[3-(cyclohexylmethoxy)phenyl]methylamino]-2,2-dimethylbutanoic acid.

Molecular Properties

Compound Name4-[[3-(cyclohexylmethoxy)phenyl]methylamino]-2,2-dimethylbutanoic acid
PubChem CID122126922
Molecular FormulaC20H31NO3
Molecular Weight333.47 g/mol
Exact Mass333.23
IUPAC Name4-[[3-(cyclohexylmethoxy)phenyl]methylamino]-2,2-dimethylbutanoic acid
SMILESCC(C)(CCNCc1cccc(OCC2CCCCC2)c1)C(=O)O
InChIInChI=1S/C20H31NO3/c1-20(2,19(22)23)11-12-21-14-17-9-6-10-18(13-17)24-15-16-7-4-3-5-8-16/h6,9-10,13,16,21H,3-5,7-8,11-12,14-15H2,1-2H3,(H,22,23)
InChIKeyYEYFXMURFIVNHO-UHFFFAOYSA-N
XLogP4.24
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.47
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-(cyclobutylmethoxy)phenyl]methyl]-2-methoxyethanamine
CID 65457089
tert-butyl N-[3-[3-(cyclohexylmethoxy)phenyl]-2-hydroxypropyl]carbamate
CID 58027630
N-[[3-(cyclopropylmethoxy)phenyl]methyl]-2-methoxyethanamine
CID 63055892
3-(cyclooctylmethoxy)benzoic acid
CID 58347494
1-(cyclohexylmethoxy)-3-ethylbenzene
CID 64765854
(2S)-1-[3-(cyclopentylmethoxy)phenyl]butan-2-ol
CID 69097479
3-[3-(cyclopentylmethoxy)phenyl]-N-methylpropan-1-amine
CID 170001159
[4-[[3-(cyclohexylmethoxy)phenyl]methylamino]phenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 99799358
2,2-dimethyl-4-[[3-(4-methylphenyl)phenyl]methylamino]butanoic acid
CID 122127079
4-[(3,5-dimethoxyphenyl)methylamino]-2,2-dimethylbutanoic acid
CID 122126734
N-[[3-(cyclopropylmethoxy)phenyl]methyl]hydroxylamine
CID 117283837
3-[3-(cyclopropylmethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881542

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(cyclohexylmethoxy)phenyl]methylamino]-2,2-dimethylbutanoic acid?
The IUPAC name of 4-[[3-(cyclohexylmethoxy)phenyl]methylamino]-2,2-dimethylbutanoic acid (CID 122126922) is 4-[[3-(cyclohexylmethoxy)phenyl]methylamino]-2,2-dimethylbutanoic acid.
What is the SMILES notation for 4-[[3-(cyclohexylmethoxy)phenyl]methylamino]-2,2-dimethylbutanoic acid?
The canonical SMILES for 4-[[3-(cyclohexylmethoxy)phenyl]methylamino]-2,2-dimethylbutanoic acid is CC(C)(CCNCc1cccc(OCC2CCCCC2)c1)C(=O)O.
What is the InChIKey of 4-[[3-(cyclohexylmethoxy)phenyl]methylamino]-2,2-dimethylbutanoic acid?
The InChIKey is YEYFXMURFIVNHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO3/c1-20(2,19(22)23)11-12-21-14-17-9-6-10-18(13-17)24-15-16-7-4-3-5-8-16/h6,9-10,13,16,21H,3-5,7-8,11-12,14-15H2,1-2H3,(H,22,23).
What are the key properties of 4-[[3-(cyclohexylmethoxy)phenyl]methylamino]-2,2-dimethylbutanoic acid?
4-[[3-(cyclohexylmethoxy)phenyl]methylamino]-2,2-dimethylbutanoic acid has a molecular weight of 333.47 g/mol, XLogP of 4.24, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(cyclohexylmethoxy)phenyl]methylamino]-2,2-dimethylbutanoic acid is sourced from PubChem (CID 122126922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).