4-[(3,4-dimethoxyphenyl)methyl-methylamino]butanoic acid

C14H21NO4 — CID 39366066

IUPAC4-[(3,4-dimethoxyphenyl)methyl-methylamino]butanoic acid
SMILESCOc1ccc(CN(C)CCCC(=O)O)cc1OC
InChIInChI=1S/C14H21NO4/c1-15(8-4-5-14(16)17)10-11-6-7-12(18-2)13(9-11)19-3/h6-7,9H,4-5,8,10H2,1-3H3,(H,16,17)
InChIKeyGPHOLTAWYSFPRR-UHFFFAOYSA-N
MW267.32 g/mol
LogP2.00
Rot. Bonds8

About 4-[(3,4-dimethoxyphenyl)methyl-methylamino]butanoic acid

4-[(3,4-dimethoxyphenyl)methyl-methylamino]butanoic acid (PubChem CID 39366066) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is 4-[(3,4-dimethoxyphenyl)methyl-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[(3,4-dimethoxyphenyl)methyl-methylamino]butanoic acid
PubChem CID39366066
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Name4-[(3,4-dimethoxyphenyl)methyl-methylamino]butanoic acid
SMILESCOc1ccc(CN(C)CCCC(=O)O)cc1OC
InChIInChI=1S/C14H21NO4/c1-15(8-4-5-14(16)17)10-11-6-7-12(18-2)13(9-11)19-3/h6-7,9H,4-5,8,10H2,1-3H3,(H,16,17)
InChIKeyGPHOLTAWYSFPRR-UHFFFAOYSA-N
XLogP2.00
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]propanoic acid
CID 60648152
2-[(3,4-dimethoxyphenyl)methyl-methylamino]ethanol;hydrochloride
CID 2963067
N'-[(3,4-dimethoxyphenyl)methyl]-N,N,N'-trimethylethane-1,2-diamine
CID 779156
6-(3,4-dimethoxyphenyl)hexanoic acid
CID 4577343
4-[(4-ethoxy-3-fluorophenyl)methyl-methylamino]butanoic acid
CID 115218662
N'-[(3,4-dimethoxyphenyl)methyl]-N'-methylethane-1,2-diamine
CID 43373768
4-[(4-hydroxyphenyl)methyl-methylamino]butanoic acid
CID 65068076
5-[(3-methoxyphenyl)methyl-methylamino]pentanoic acid
CID 61417598
3-[(3,4-dimethoxyphenyl)methyl-methylamino]-1-piperidin-1-ylpropan-1-one
CID 47027251
4-[(4-carbamoylphenyl)methyl-methylamino]butanoic acid
CID 55005830
2-methoxy-4-[[3-methoxypropyl(methyl)amino]methyl]benzoic acid
CID 106793619
2-methoxy-4-[[methyl(pentyl)amino]methyl]benzoic acid
CID 106793474

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dimethoxyphenyl)methyl-methylamino]butanoic acid?
The IUPAC name of 4-[(3,4-dimethoxyphenyl)methyl-methylamino]butanoic acid (CID 39366066) is 4-[(3,4-dimethoxyphenyl)methyl-methylamino]butanoic acid.
What is the SMILES notation for 4-[(3,4-dimethoxyphenyl)methyl-methylamino]butanoic acid?
The canonical SMILES for 4-[(3,4-dimethoxyphenyl)methyl-methylamino]butanoic acid is COc1ccc(CN(C)CCCC(=O)O)cc1OC.
What is the InChIKey of 4-[(3,4-dimethoxyphenyl)methyl-methylamino]butanoic acid?
The InChIKey is GPHOLTAWYSFPRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4/c1-15(8-4-5-14(16)17)10-11-6-7-12(18-2)13(9-11)19-3/h6-7,9H,4-5,8,10H2,1-3H3,(H,16,17).
What are the key properties of 4-[(3,4-dimethoxyphenyl)methyl-methylamino]butanoic acid?
4-[(3,4-dimethoxyphenyl)methyl-methylamino]butanoic acid has a molecular weight of 267.32 g/mol, XLogP of 2.00, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dimethoxyphenyl)methyl-methylamino]butanoic acid is sourced from PubChem (CID 39366066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).