3-[1-(2,5-dimethoxyphenyl)butan-2-yl-methylamino]propanoic acid

C16H25NO4 — CID 84751599

IUPAC3-[1-(2,5-dimethoxyphenyl)butan-2-yl-methylamino]propanoic acid
SMILESCCC(Cc1cc(OC)ccc1OC)N(C)CCC(=O)O
InChIInChI=1S/C16H25NO4/c1-5-13(17(2)9-8-16(18)19)10-12-11-14(20-3)6-7-15(12)21-4/h6-7,11,13H,5,8-10H2,1-4H3,(H,18,19)
InChIKeyQYWCOSFGOUGNKQ-UHFFFAOYSA-N
MW295.38 g/mol
LogP2.43
Rot. Bonds9

About 3-[1-(2,5-dimethoxyphenyl)butan-2-yl-methylamino]propanoic acid

3-[1-(2,5-dimethoxyphenyl)butan-2-yl-methylamino]propanoic acid (PubChem CID 84751599) has the molecular formula C16H25NO4 and a molecular weight of 295.38 g/mol. Its IUPAC name is 3-[1-(2,5-dimethoxyphenyl)butan-2-yl-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[1-(2,5-dimethoxyphenyl)butan-2-yl-methylamino]propanoic acid
PubChem CID84751599
Molecular FormulaC16H25NO4
Molecular Weight295.38 g/mol
Exact Mass295.18
IUPAC Name3-[1-(2,5-dimethoxyphenyl)butan-2-yl-methylamino]propanoic acid
SMILESCCC(Cc1cc(OC)ccc1OC)N(C)CCC(=O)O
InChIInChI=1S/C16H25NO4/c1-5-13(17(2)9-8-16(18)19)10-12-11-14(20-3)6-7-15(12)21-4/h6-7,11,13H,5,8-10H2,1-4H3,(H,18,19)
InChIKeyQYWCOSFGOUGNKQ-UHFFFAOYSA-N
XLogP2.43
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[1-(2,5-dimethoxyphenyl)propan-2-yl-methylamino]propanoic acid
CID 84751636
3-[tert-butyl-[(2,5-dimethoxyphenyl)methyl]amino]propanoic acid
CID 60833669
3-[1-(5-methoxy-1H-indol-3-yl)propan-2-yl-methylamino]propanoic acid
CID 84751647
3-bromo-4-(2,5-dimethoxyphenyl)butanoic acid
CID 82351985
3-[(2,5-dimethoxyphenyl)methylamino]propanoic acid
CID 43112090
2-[(2,5-dimethoxyphenyl)methylamino]acetic acid
CID 43135095
2-[2-(2,5-dimethoxyphenyl)ethyl-methylamino]acetic acid
CID 94270324
2-[(2,5-dimethoxyphenyl)methyl]pentanoic acid
CID 84752870
3-[1-(3,4-dimethoxyphenyl)ethyl-methylamino]propanoic acid
CID 2902334
2-[(2,5-dimethoxyphenyl)methylamino]butanoic acid
CID 82364659
3-(2,5-dimethoxyphenyl)-2-(3,4-dimethoxyphenyl)propanoic acid
CID 112721448
2-[(2,5-dimethoxyphenyl)methyl]butan-1-ol
CID 116930738

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,5-dimethoxyphenyl)butan-2-yl-methylamino]propanoic acid?
The IUPAC name of 3-[1-(2,5-dimethoxyphenyl)butan-2-yl-methylamino]propanoic acid (CID 84751599) is 3-[1-(2,5-dimethoxyphenyl)butan-2-yl-methylamino]propanoic acid.
What is the SMILES notation for 3-[1-(2,5-dimethoxyphenyl)butan-2-yl-methylamino]propanoic acid?
The canonical SMILES for 3-[1-(2,5-dimethoxyphenyl)butan-2-yl-methylamino]propanoic acid is CCC(Cc1cc(OC)ccc1OC)N(C)CCC(=O)O.
What is the InChIKey of 3-[1-(2,5-dimethoxyphenyl)butan-2-yl-methylamino]propanoic acid?
The InChIKey is QYWCOSFGOUGNKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO4/c1-5-13(17(2)9-8-16(18)19)10-12-11-14(20-3)6-7-15(12)21-4/h6-7,11,13H,5,8-10H2,1-4H3,(H,18,19).
What are the key properties of 3-[1-(2,5-dimethoxyphenyl)butan-2-yl-methylamino]propanoic acid?
3-[1-(2,5-dimethoxyphenyl)butan-2-yl-methylamino]propanoic acid has a molecular weight of 295.38 g/mol, XLogP of 2.43, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,5-dimethoxyphenyl)butan-2-yl-methylamino]propanoic acid is sourced from PubChem (CID 84751599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).