3-amino-4-[2-(3-methoxyphenyl)ethyl-methylamino]butanoic acid

C14H22N2O3 — CID 115241881

IUPAC3-amino-4-[2-(3-methoxyphenyl)ethyl-methylamino]butanoic acid
SMILESCOc1cccc(CCN(C)CC(N)CC(=O)O)c1
InChIInChI=1S/C14H22N2O3/c1-16(10-12(15)9-14(17)18)7-6-11-4-3-5-13(8-11)19-2/h3-5,8,12H,6-7,9-10,15H2,1-2H3,(H,17,18)
InChIKeyLIDQAFIJZDTUOC-UHFFFAOYSA-N
MW266.34 g/mol
LogP0.97
Rot. Bonds8

About 3-amino-4-[2-(3-methoxyphenyl)ethyl-methylamino]butanoic acid

3-amino-4-[2-(3-methoxyphenyl)ethyl-methylamino]butanoic acid (PubChem CID 115241881) has the molecular formula C14H22N2O3 and a molecular weight of 266.34 g/mol. Its IUPAC name is 3-amino-4-[2-(3-methoxyphenyl)ethyl-methylamino]butanoic acid.

Molecular Properties

Compound Name3-amino-4-[2-(3-methoxyphenyl)ethyl-methylamino]butanoic acid
PubChem CID115241881
Molecular FormulaC14H22N2O3
Molecular Weight266.34 g/mol
Exact Mass266.16
IUPAC Name3-amino-4-[2-(3-methoxyphenyl)ethyl-methylamino]butanoic acid
SMILESCOc1cccc(CCN(C)CC(N)CC(=O)O)c1
InChIInChI=1S/C14H22N2O3/c1-16(10-12(15)9-14(17)18)7-6-11-4-3-5-13(8-11)19-2/h3-5,8,12H,6-7,9-10,15H2,1-2H3,(H,17,18)
InChIKeyLIDQAFIJZDTUOC-UHFFFAOYSA-N
XLogP0.97
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-(3-methoxyphenyl)ethyl-methylamino]butanoic acid
CID 115218804
2-[2-(3-methoxyphenyl)ethyl-methylamino]-2-oxoacetic acid
CID 82129650
N-[2-(3-methoxyphenyl)ethyl]-N-methylacetamide
CID 115191366
2-[2-[4-[(3-methoxyphenyl)methoxy]phenyl]ethyl-methylamino]acetic acid
CID 138600594
3-[3-(3-methoxyphenyl)propanoyl-methylamino]propanoic acid
CID 60989775
3-amino-4-[(3-bromophenyl)methyl-methylamino]butanoic acid
CID 115241775
(2S)-2-[(3-methoxyphenyl)methylamino]-3-[methyl(2-phenylethyl)amino]propan-1-ol
CID 101347928
ethyl 2-[2-(3-methoxyphenyl)ethyl-methylamino]-2-oxoacetate
CID 115142102
3-amino-4-[2-(2,5-dimethylphenyl)ethyl-methylamino]butanoic acid
CID 115241861
3-[ethyl-[3-(3-methoxyphenyl)propanoyl]amino]butanoic acid
CID 62827595
5-[(3-methoxyphenyl)methyl-methylamino]pentanoic acid
CID 61417598
3-[3-(3-methoxyphenyl)propanoyl-(2-methylpropyl)amino]propanoic acid
CID 119189983

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[2-(3-methoxyphenyl)ethyl-methylamino]butanoic acid?
The IUPAC name of 3-amino-4-[2-(3-methoxyphenyl)ethyl-methylamino]butanoic acid (CID 115241881) is 3-amino-4-[2-(3-methoxyphenyl)ethyl-methylamino]butanoic acid.
What is the SMILES notation for 3-amino-4-[2-(3-methoxyphenyl)ethyl-methylamino]butanoic acid?
The canonical SMILES for 3-amino-4-[2-(3-methoxyphenyl)ethyl-methylamino]butanoic acid is COc1cccc(CCN(C)CC(N)CC(=O)O)c1.
What is the InChIKey of 3-amino-4-[2-(3-methoxyphenyl)ethyl-methylamino]butanoic acid?
The InChIKey is LIDQAFIJZDTUOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3/c1-16(10-12(15)9-14(17)18)7-6-11-4-3-5-13(8-11)19-2/h3-5,8,12H,6-7,9-10,15H2,1-2H3,(H,17,18).
What are the key properties of 3-amino-4-[2-(3-methoxyphenyl)ethyl-methylamino]butanoic acid?
3-amino-4-[2-(3-methoxyphenyl)ethyl-methylamino]butanoic acid has a molecular weight of 266.34 g/mol, XLogP of 0.97, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[2-(3-methoxyphenyl)ethyl-methylamino]butanoic acid is sourced from PubChem (CID 115241881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).