3-[1-(3-amino-4-methoxyphenyl)propan-2-yl-methylamino]propanoic acid

C14H22N2O3 — CID 82256121

IUPAC3-[1-(3-amino-4-methoxyphenyl)propan-2-yl-methylamino]propanoic acid
SMILESCOc1ccc(CC(C)N(C)CCC(=O)O)cc1N
InChIInChI=1S/C14H22N2O3/c1-10(16(2)7-6-14(17)18)8-11-4-5-13(19-3)12(15)9-11/h4-5,9-10H,6-8,15H2,1-3H3,(H,17,18)
InChIKeySXUXNLKJLHSIOQ-UHFFFAOYSA-N
MW266.34 g/mol
LogP1.61
Rot. Bonds7

About 3-[1-(3-amino-4-methoxyphenyl)propan-2-yl-methylamino]propanoic acid

3-[1-(3-amino-4-methoxyphenyl)propan-2-yl-methylamino]propanoic acid (PubChem CID 82256121) has the molecular formula C14H22N2O3 and a molecular weight of 266.34 g/mol. Its IUPAC name is 3-[1-(3-amino-4-methoxyphenyl)propan-2-yl-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[1-(3-amino-4-methoxyphenyl)propan-2-yl-methylamino]propanoic acid
PubChem CID82256121
Molecular FormulaC14H22N2O3
Molecular Weight266.34 g/mol
Exact Mass266.16
IUPAC Name3-[1-(3-amino-4-methoxyphenyl)propan-2-yl-methylamino]propanoic acid
SMILESCOc1ccc(CC(C)N(C)CCC(=O)O)cc1N
InChIInChI=1S/C14H22N2O3/c1-10(16(2)7-6-14(17)18)8-11-4-5-13(19-3)12(15)9-11/h4-5,9-10H,6-8,15H2,1-3H3,(H,17,18)
InChIKeySXUXNLKJLHSIOQ-UHFFFAOYSA-N
XLogP1.61
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[1-(3-ethoxy-4-methoxyphenyl)propan-2-yl-methylamino]propanoic acid
CID 84751639
3-[1-(4-ethoxy-3-methoxyphenyl)propan-2-yl-methylamino]propanoic acid
CID 84751641
2-methoxy-5-[2-[methyl(2-pyridin-4-ylethyl)amino]propyl]aniline
CID 82256111
2-[1-(3-amino-4-ethoxyphenyl)propan-2-yl-methylamino]acetic acid
CID 82256147
3-[1-(2,5-dimethoxyphenyl)propan-2-yl-methylamino]propanoic acid
CID 84751636
3-[[1-(3-amino-4-methoxyphenyl)-1-oxobutan-2-yl]-methylamino]propanoic acid
CID 82256712
3-[1-(3,4-difluorophenyl)propan-2-yl-methylamino]propanoic acid
CID 84750047
2-[(3-amino-4-methoxyphenyl)methyl]pentanoic acid
CID 142143859
3-[1-(3,4-dimethoxyphenyl)ethyl-methylamino]propanoic acid
CID 2902334
2-methoxy-5-[2-(methylamino)propyl]aniline
CID 82257468
3-[[1-(3-amino-4-ethoxyphenyl)-1-oxopropan-2-yl]-methylamino]propanoic acid
CID 82256769
3-(3-amino-4-methoxyphenyl)-N-butan-2-ylpropanamide
CID 112501637

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-amino-4-methoxyphenyl)propan-2-yl-methylamino]propanoic acid?
The IUPAC name of 3-[1-(3-amino-4-methoxyphenyl)propan-2-yl-methylamino]propanoic acid (CID 82256121) is 3-[1-(3-amino-4-methoxyphenyl)propan-2-yl-methylamino]propanoic acid.
What is the SMILES notation for 3-[1-(3-amino-4-methoxyphenyl)propan-2-yl-methylamino]propanoic acid?
The canonical SMILES for 3-[1-(3-amino-4-methoxyphenyl)propan-2-yl-methylamino]propanoic acid is COc1ccc(CC(C)N(C)CCC(=O)O)cc1N.
What is the InChIKey of 3-[1-(3-amino-4-methoxyphenyl)propan-2-yl-methylamino]propanoic acid?
The InChIKey is SXUXNLKJLHSIOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3/c1-10(16(2)7-6-14(17)18)8-11-4-5-13(19-3)12(15)9-11/h4-5,9-10H,6-8,15H2,1-3H3,(H,17,18).
What are the key properties of 3-[1-(3-amino-4-methoxyphenyl)propan-2-yl-methylamino]propanoic acid?
3-[1-(3-amino-4-methoxyphenyl)propan-2-yl-methylamino]propanoic acid has a molecular weight of 266.34 g/mol, XLogP of 1.61, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-amino-4-methoxyphenyl)propan-2-yl-methylamino]propanoic acid is sourced from PubChem (CID 82256121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).