6-[(2-methoxy-5-methylphenyl)methylamino]-4,4-dimethylhexanoic acid

C17H27NO3 — CID 65287390

IUPAC6-[(2-methoxy-5-methylphenyl)methylamino]-4,4-dimethylhexanoic acid
SMILESCOc1ccc(C)cc1CNCCC(C)(C)CCC(=O)O
InChIInChI=1S/C17H27NO3/c1-13-5-6-15(21-4)14(11-13)12-18-10-9-17(2,3)8-7-16(19)20/h5-6,11,18H,7-10,12H2,1-4H3,(H,19,20)
InChIKeyRVSBVHXTHRVYEW-UHFFFAOYSA-N
MW293.41 g/mol
LogP3.37
Rot. Bonds9

About 6-[(2-methoxy-5-methylphenyl)methylamino]-4,4-dimethylhexanoic acid

6-[(2-methoxy-5-methylphenyl)methylamino]-4,4-dimethylhexanoic acid (PubChem CID 65287390) has the molecular formula C17H27NO3 and a molecular weight of 293.41 g/mol. Its IUPAC name is 6-[(2-methoxy-5-methylphenyl)methylamino]-4,4-dimethylhexanoic acid.

Molecular Properties

Compound Name6-[(2-methoxy-5-methylphenyl)methylamino]-4,4-dimethylhexanoic acid
PubChem CID65287390
Molecular FormulaC17H27NO3
Molecular Weight293.41 g/mol
Exact Mass293.20
IUPAC Name6-[(2-methoxy-5-methylphenyl)methylamino]-4,4-dimethylhexanoic acid
SMILESCOc1ccc(C)cc1CNCCC(C)(C)CCC(=O)O
InChIInChI=1S/C17H27NO3/c1-13-5-6-15(21-4)14(11-13)12-18-10-9-17(2,3)8-7-16(19)20/h5-6,11,18H,7-10,12H2,1-4H3,(H,19,20)
InChIKeyRVSBVHXTHRVYEW-UHFFFAOYSA-N
XLogP3.37
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 53.37
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

6-[(5-fluoro-2-methoxyphenyl)methylamino]-4,4-dimethylhexanoic acid
CID 65287183
4-[(2-methoxy-5-methylphenyl)methylamino]butanoic acid
CID 43473831
6-[(3-fluoro-4-methoxyphenyl)methylamino]-4,4-dimethylhexanoic acid
CID 65287200
3-[(2-methoxy-5-methylphenyl)methylamino]propanamide
CID 43423932
3-[(2,5-dimethoxyphenyl)methylamino]propanoic acid
CID 43112090
N-[(2-methoxy-5-methylphenyl)methyl]-2-methylsulfanylethanamine
CID 60663713
6-[(2-chlorophenyl)methylamino]-4,4-dimethylhexanoic acid
CID 65287822
3-[(2-methoxy-5-methylphenyl)methylamino]-3-oxopropanoic acid
CID 115163375
3-[[2-(2-methoxy-5-methylphenyl)acetyl]amino]-3-methylbutanoic acid
CID 64670700
3-[(2-methoxy-5-methylphenyl)methylsulfanyl]propanoic acid
CID 43240949
N-[(2-methoxy-5-methylphenyl)methyl]-2-methylsulfinylethanamine
CID 115632611
2-amino-3-[(2-methoxy-5-methylphenyl)methylamino]propanoic acid
CID 115240648

Frequently Asked Questions

What is the IUPAC name of 6-[(2-methoxy-5-methylphenyl)methylamino]-4,4-dimethylhexanoic acid?
The IUPAC name of 6-[(2-methoxy-5-methylphenyl)methylamino]-4,4-dimethylhexanoic acid (CID 65287390) is 6-[(2-methoxy-5-methylphenyl)methylamino]-4,4-dimethylhexanoic acid.
What is the SMILES notation for 6-[(2-methoxy-5-methylphenyl)methylamino]-4,4-dimethylhexanoic acid?
The canonical SMILES for 6-[(2-methoxy-5-methylphenyl)methylamino]-4,4-dimethylhexanoic acid is COc1ccc(C)cc1CNCCC(C)(C)CCC(=O)O.
What is the InChIKey of 6-[(2-methoxy-5-methylphenyl)methylamino]-4,4-dimethylhexanoic acid?
The InChIKey is RVSBVHXTHRVYEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO3/c1-13-5-6-15(21-4)14(11-13)12-18-10-9-17(2,3)8-7-16(19)20/h5-6,11,18H,7-10,12H2,1-4H3,(H,19,20).
What are the key properties of 6-[(2-methoxy-5-methylphenyl)methylamino]-4,4-dimethylhexanoic acid?
6-[(2-methoxy-5-methylphenyl)methylamino]-4,4-dimethylhexanoic acid has a molecular weight of 293.41 g/mol, XLogP of 3.37, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-methoxy-5-methylphenyl)methylamino]-4,4-dimethylhexanoic acid is sourced from PubChem (CID 65287390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).