6-[(4-ethylphenyl)methylamino]-4,4-dimethylhexanoic acid

C17H27NO2 — CID 65287724

IUPAC6-[(4-ethylphenyl)methylamino]-4,4-dimethylhexanoic acid
SMILESCCc1ccc(CNCCC(C)(C)CCC(=O)O)cc1
InChIInChI=1S/C17H27NO2/c1-4-14-5-7-15(8-6-14)13-18-12-11-17(2,3)10-9-16(19)20/h5-8,18H,4,9-13H2,1-3H3,(H,19,20)
InChIKeyWRONRGNUCYTVCP-UHFFFAOYSA-N
MW277.41 g/mol
LogP3.62
Rot. Bonds9

About 6-[(4-ethylphenyl)methylamino]-4,4-dimethylhexanoic acid

6-[(4-ethylphenyl)methylamino]-4,4-dimethylhexanoic acid (PubChem CID 65287724) has the molecular formula C17H27NO2 and a molecular weight of 277.41 g/mol. Its IUPAC name is 6-[(4-ethylphenyl)methylamino]-4,4-dimethylhexanoic acid.

Molecular Properties

Compound Name6-[(4-ethylphenyl)methylamino]-4,4-dimethylhexanoic acid
PubChem CID65287724
Molecular FormulaC17H27NO2
Molecular Weight277.41 g/mol
Exact Mass277.20
IUPAC Name6-[(4-ethylphenyl)methylamino]-4,4-dimethylhexanoic acid
SMILESCCc1ccc(CNCCC(C)(C)CCC(=O)O)cc1
InChIInChI=1S/C17H27NO2/c1-4-14-5-7-15(8-6-14)13-18-12-11-17(2,3)10-9-16(19)20/h5-8,18H,4,9-13H2,1-3H3,(H,19,20)
InChIKeyWRONRGNUCYTVCP-UHFFFAOYSA-N
XLogP3.62
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4,4-dimethyl-6-[(4-nitrophenyl)methylamino]hexanoic acid
CID 65287617
6-[(4-chloro-3-fluorophenyl)methylamino]-4,4-dimethylhexanoic acid
CID 106468535
6-[(3-fluoro-4-methoxyphenyl)methylamino]-4,4-dimethylhexanoic acid
CID 65287200
6-(ethylamino)-4,4-dimethylhexanoic acid
CID 65287382
6-[(2-chlorophenyl)methylamino]-4,4-dimethylhexanoic acid
CID 65287822
3-[[4-[(2-carboxyethylamino)methyl]phenyl]methylamino]propanoic acid
CID 68738006
4,4-dimethyl-6-(1,2-oxazol-5-ylmethylamino)hexanoic acid
CID 65287088
6-[(5-fluoro-2-methoxyphenyl)methylamino]-4,4-dimethylhexanoic acid
CID 65287183
N-[(4-ethylphenyl)methyl]-3-methoxy-3-methylbutan-1-amine
CID 106899543
4-[(4-tert-butylphenyl)methylamino]butanoic acid
CID 16770044
6-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylamino]-4,4-dimethylhexanoic acid
CID 65287722
6-[(4-chloro-2-fluorophenyl)methylamino]-4,4-dimethylhexanoic acid
CID 114850982

Frequently Asked Questions

What is the IUPAC name of 6-[(4-ethylphenyl)methylamino]-4,4-dimethylhexanoic acid?
The IUPAC name of 6-[(4-ethylphenyl)methylamino]-4,4-dimethylhexanoic acid (CID 65287724) is 6-[(4-ethylphenyl)methylamino]-4,4-dimethylhexanoic acid.
What is the SMILES notation for 6-[(4-ethylphenyl)methylamino]-4,4-dimethylhexanoic acid?
The canonical SMILES for 6-[(4-ethylphenyl)methylamino]-4,4-dimethylhexanoic acid is CCc1ccc(CNCCC(C)(C)CCC(=O)O)cc1.
What is the InChIKey of 6-[(4-ethylphenyl)methylamino]-4,4-dimethylhexanoic acid?
The InChIKey is WRONRGNUCYTVCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2/c1-4-14-5-7-15(8-6-14)13-18-12-11-17(2,3)10-9-16(19)20/h5-8,18H,4,9-13H2,1-3H3,(H,19,20).
What are the key properties of 6-[(4-ethylphenyl)methylamino]-4,4-dimethylhexanoic acid?
6-[(4-ethylphenyl)methylamino]-4,4-dimethylhexanoic acid has a molecular weight of 277.41 g/mol, XLogP of 3.62, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-ethylphenyl)methylamino]-4,4-dimethylhexanoic acid is sourced from PubChem (CID 65287724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).