6-[(3,4-dimethoxyphenyl)methylamino]-4-methylhexanoic acid

C16H25NO4 — CID 65289864

IUPAC6-[(3,4-dimethoxyphenyl)methylamino]-4-methylhexanoic acid
SMILESCOc1ccc(CNCCC(C)CCC(=O)O)cc1OC
InChIInChI=1S/C16H25NO4/c1-12(4-7-16(18)19)8-9-17-11-13-5-6-14(20-2)15(10-13)21-3/h5-6,10,12,17H,4,7-9,11H2,1-3H3,(H,18,19)
InChIKeyDYOAVQWRMYHCJA-UHFFFAOYSA-N
MW295.38 g/mol
LogP2.68
Rot. Bonds10

About 6-[(3,4-dimethoxyphenyl)methylamino]-4-methylhexanoic acid

6-[(3,4-dimethoxyphenyl)methylamino]-4-methylhexanoic acid (PubChem CID 65289864) has the molecular formula C16H25NO4 and a molecular weight of 295.38 g/mol. Its IUPAC name is 6-[(3,4-dimethoxyphenyl)methylamino]-4-methylhexanoic acid.

Molecular Properties

Compound Name6-[(3,4-dimethoxyphenyl)methylamino]-4-methylhexanoic acid
PubChem CID65289864
Molecular FormulaC16H25NO4
Molecular Weight295.38 g/mol
Exact Mass295.18
IUPAC Name6-[(3,4-dimethoxyphenyl)methylamino]-4-methylhexanoic acid
SMILESCOc1ccc(CNCCC(C)CCC(=O)O)cc1OC
InChIInChI=1S/C16H25NO4/c1-12(4-7-16(18)19)8-9-17-11-13-5-6-14(20-2)15(10-13)21-3/h5-6,10,12,17H,4,7-9,11H2,1-3H3,(H,18,19)
InChIKeyDYOAVQWRMYHCJA-UHFFFAOYSA-N
XLogP2.68
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylamino]propanoic acid
CID 102536557
3-[(3-ethoxy-4-methoxyphenyl)methylamino]propanoic acid;hydrochloride
CID 163331515
(4S)-5-amino-4-[(3,4-dimethoxyphenyl)methylamino]-5-oxopentanoic acid
CID 67334155
N-[(3,4-dimethoxyphenyl)methyl]-3-methylsulfinylbutan-1-amine
CID 115711694
5-[(3,4-dimethoxyphenyl)methylamino]pentanamide
CID 106233498
N-butan-2-yl-3-[(3,4-dimethoxyphenyl)methylamino]propanamide
CID 60956837
1-[(3,4-dimethoxyphenyl)methylamino]propan-2-ol;oxalic acid
CID 45074838
4-[(3,4-dimethoxyphenyl)methylamino]-5-phenylpentanoic acid
CID 120511858
3-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methylamino]propanoic acid
CID 138995261
N-[(3,4-dimethoxyphenyl)methyl]-2-phenylethanamine;oxalic acid
CID 17367645
4-[(3-fluoro-4-methoxyphenyl)methylamino]-2-methylbutanoic acid
CID 115220712
3-[(3,4-dimethoxyphenyl)methylamino]-N-propylpropanamide
CID 61061288

Frequently Asked Questions

What is the IUPAC name of 6-[(3,4-dimethoxyphenyl)methylamino]-4-methylhexanoic acid?
The IUPAC name of 6-[(3,4-dimethoxyphenyl)methylamino]-4-methylhexanoic acid (CID 65289864) is 6-[(3,4-dimethoxyphenyl)methylamino]-4-methylhexanoic acid.
What is the SMILES notation for 6-[(3,4-dimethoxyphenyl)methylamino]-4-methylhexanoic acid?
The canonical SMILES for 6-[(3,4-dimethoxyphenyl)methylamino]-4-methylhexanoic acid is COc1ccc(CNCCC(C)CCC(=O)O)cc1OC.
What is the InChIKey of 6-[(3,4-dimethoxyphenyl)methylamino]-4-methylhexanoic acid?
The InChIKey is DYOAVQWRMYHCJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO4/c1-12(4-7-16(18)19)8-9-17-11-13-5-6-14(20-2)15(10-13)21-3/h5-6,10,12,17H,4,7-9,11H2,1-3H3,(H,18,19).
What are the key properties of 6-[(3,4-dimethoxyphenyl)methylamino]-4-methylhexanoic acid?
6-[(3,4-dimethoxyphenyl)methylamino]-4-methylhexanoic acid has a molecular weight of 295.38 g/mol, XLogP of 2.68, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3,4-dimethoxyphenyl)methylamino]-4-methylhexanoic acid is sourced from PubChem (CID 65289864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).