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

C15H23NO4 — CID 84751636

IUPAC3-[1-(2,5-dimethoxyphenyl)propan-2-yl-methylamino]propanoic acid
SMILESCOc1ccc(OC)c(CC(C)N(C)CCC(=O)O)c1
InChIInChI=1S/C15H23NO4/c1-11(16(2)8-7-15(17)18)9-12-10-13(19-3)5-6-14(12)20-4/h5-6,10-11H,7-9H2,1-4H3,(H,17,18)
InChIKeyIOSCPERFNRTTJY-UHFFFAOYSA-N
MW281.35 g/mol
LogP2.04
Rot. Bonds8

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

3-[1-(2,5-dimethoxyphenyl)propan-2-yl-methylamino]propanoic acid (PubChem CID 84751636) has the molecular formula C15H23NO4 and a molecular weight of 281.35 g/mol. Its IUPAC name is 3-[1-(2,5-dimethoxyphenyl)propan-2-yl-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[1-(2,5-dimethoxyphenyl)propan-2-yl-methylamino]propanoic acid
PubChem CID84751636
Molecular FormulaC15H23NO4
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Name3-[1-(2,5-dimethoxyphenyl)propan-2-yl-methylamino]propanoic acid
SMILESCOc1ccc(OC)c(CC(C)N(C)CCC(=O)O)c1
InChIInChI=1S/C15H23NO4/c1-11(16(2)8-7-15(17)18)9-12-10-13(19-3)5-6-14(12)20-4/h5-6,10-11H,7-9H2,1-4H3,(H,17,18)
InChIKeyIOSCPERFNRTTJY-UHFFFAOYSA-N
XLogP2.04
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[1-(2,5-dimethoxyphenyl)butan-2-yl-methylamino]propanoic acid
CID 84751599
3-[1-(5-methoxy-1H-indol-3-yl)propan-2-yl-methylamino]propanoic acid
CID 84751647
3-[1-(3-amino-4-methoxyphenyl)propan-2-yl-methylamino]propanoic acid
CID 82256121
3-[1-(4-ethoxy-3-methoxyphenyl)propan-2-yl-methylamino]propanoic acid
CID 84751641
3-[1-(3-ethoxy-4-methoxyphenyl)propan-2-yl-methylamino]propanoic acid
CID 84751639
3-[tert-butyl-[(2,5-dimethoxyphenyl)methyl]amino]propanoic acid
CID 60833669
2-[(2,5-dimethoxyphenyl)methyl]pentanoic acid
CID 84752870
3-bromo-4-(2,5-dimethoxyphenyl)butanoic acid
CID 82351985
3-[(2,5-dimethoxyphenyl)methylamino]propanoic acid
CID 43112090
4-(2,5-dimethoxyphenyl)-3-(2-methylpropylamino)butanoic acid
CID 82350796
2-[(2,5-dimethoxyphenyl)methylamino]acetic acid
CID 43135095
2-[2-(2,5-dimethoxyphenyl)ethyl-methylamino]acetic acid
CID 94270324

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,5-dimethoxyphenyl)propan-2-yl-methylamino]propanoic acid?
The IUPAC name of 3-[1-(2,5-dimethoxyphenyl)propan-2-yl-methylamino]propanoic acid (CID 84751636) is 3-[1-(2,5-dimethoxyphenyl)propan-2-yl-methylamino]propanoic acid.
What is the SMILES notation for 3-[1-(2,5-dimethoxyphenyl)propan-2-yl-methylamino]propanoic acid?
The canonical SMILES for 3-[1-(2,5-dimethoxyphenyl)propan-2-yl-methylamino]propanoic acid is COc1ccc(OC)c(CC(C)N(C)CCC(=O)O)c1.
What is the InChIKey of 3-[1-(2,5-dimethoxyphenyl)propan-2-yl-methylamino]propanoic acid?
The InChIKey is IOSCPERFNRTTJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4/c1-11(16(2)8-7-15(17)18)9-12-10-13(19-3)5-6-14(12)20-4/h5-6,10-11H,7-9H2,1-4H3,(H,17,18).
What are the key properties of 3-[1-(2,5-dimethoxyphenyl)propan-2-yl-methylamino]propanoic acid?
3-[1-(2,5-dimethoxyphenyl)propan-2-yl-methylamino]propanoic acid has a molecular weight of 281.35 g/mol, XLogP of 2.04, 8 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)propan-2-yl-methylamino]propanoic acid is sourced from PubChem (CID 84751636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).