2-[(3,4-dimethoxyphenyl)methylamino]butanoic acid

C13H19NO4 — CID 64668160

IUPAC2-[(3,4-dimethoxyphenyl)methylamino]butanoic acid
SMILESCCC(NCc1ccc(OC)c(OC)c1)C(=O)O
InChIInChI=1S/C13H19NO4/c1-4-10(13(15)16)14-8-9-5-6-11(17-2)12(7-9)18-3/h5-7,10,14H,4,8H2,1-3H3,(H,15,16)
InChIKeyCZWDYMPFLPKBIZ-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.66
Rot. Bonds7

About 2-[(3,4-dimethoxyphenyl)methylamino]butanoic acid

2-[(3,4-dimethoxyphenyl)methylamino]butanoic acid (PubChem CID 64668160) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is 2-[(3,4-dimethoxyphenyl)methylamino]butanoic acid.

Molecular Properties

Compound Name2-[(3,4-dimethoxyphenyl)methylamino]butanoic acid
PubChem CID64668160
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name2-[(3,4-dimethoxyphenyl)methylamino]butanoic acid
SMILESCCC(NCc1ccc(OC)c(OC)c1)C(=O)O
InChIInChI=1S/C13H19NO4/c1-4-10(13(15)16)14-8-9-5-6-11(17-2)12(7-9)18-3/h5-7,10,14H,4,8H2,1-3H3,(H,15,16)
InChIKeyCZWDYMPFLPKBIZ-UHFFFAOYSA-N
XLogP1.66
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-ethoxy-4-methoxyphenyl)methylamino]butanoic acid
CID 82364722
2-[(4-hydroxy-3-methoxyphenyl)methylamino]butanoic acid
CID 82364241
(2R)-2-[(3,4-dimethoxyphenyl)methylamino]-3-sulfanylpropanoic acid
CID 87287970
2-[(3,4-dimethoxyphenyl)methylamino]-3-hydroxybutanoic acid
CID 82364254
2-[[3-(difluoromethoxy)-4-methoxyphenyl]methylamino]pentanoic acid
CID 65054789
2-[(3-ethoxy-4-propoxyphenyl)methylamino]butanoic acid
CID 82364745
(4S)-5-amino-4-[(3,4-dimethoxyphenyl)methylamino]-5-oxopentanoic acid
CID 67334155
(2S)-2-[(3-methoxy-4-phenylmethoxyphenyl)methylamino]-3-phenylpropanoic acid
CID 99796449
(2S)-2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]hexanoic acid
CID 120511758
(2R)-2-[[3-[(2S)-butan-2-yl]oxy-4-methoxyphenyl]methylamino]-4-methylsulfanylbutanoic acid
CID 99796576
2-[(2,5-dimethoxyphenyl)methylamino]butanoic acid
CID 82364659
(2S)-2-[(3-butoxy-4-methoxyphenyl)methylamino]-3-phenylpropanoic acid
CID 99796489

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxyphenyl)methylamino]butanoic acid?
The IUPAC name of 2-[(3,4-dimethoxyphenyl)methylamino]butanoic acid (CID 64668160) is 2-[(3,4-dimethoxyphenyl)methylamino]butanoic acid.
What is the SMILES notation for 2-[(3,4-dimethoxyphenyl)methylamino]butanoic acid?
The canonical SMILES for 2-[(3,4-dimethoxyphenyl)methylamino]butanoic acid is CCC(NCc1ccc(OC)c(OC)c1)C(=O)O.
What is the InChIKey of 2-[(3,4-dimethoxyphenyl)methylamino]butanoic acid?
The InChIKey is CZWDYMPFLPKBIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-4-10(13(15)16)14-8-9-5-6-11(17-2)12(7-9)18-3/h5-7,10,14H,4,8H2,1-3H3,(H,15,16).
What are the key properties of 2-[(3,4-dimethoxyphenyl)methylamino]butanoic acid?
2-[(3,4-dimethoxyphenyl)methylamino]butanoic acid has a molecular weight of 253.30 g/mol, XLogP of 1.66, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethoxyphenyl)methylamino]butanoic acid is sourced from PubChem (CID 64668160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).