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

C14H21NO3 — CID 115218804

IUPAC4-[2-(3-methoxyphenyl)ethyl-methylamino]butanoic acid
SMILESCOc1cccc(CCN(C)CCCC(=O)O)c1
InChIInChI=1S/C14H21NO3/c1-15(9-4-7-14(16)17)10-8-12-5-3-6-13(11-12)18-2/h3,5-6,11H,4,7-10H2,1-2H3,(H,16,17)
InChIKeyXSJWZDAVUAPMMN-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.03
Rot. Bonds8

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

4-[2-(3-methoxyphenyl)ethyl-methylamino]butanoic acid (PubChem CID 115218804) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 4-[2-(3-methoxyphenyl)ethyl-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[2-(3-methoxyphenyl)ethyl-methylamino]butanoic acid
PubChem CID115218804
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name4-[2-(3-methoxyphenyl)ethyl-methylamino]butanoic acid
SMILESCOc1cccc(CCN(C)CCCC(=O)O)c1
InChIInChI=1S/C14H21NO3/c1-15(9-4-7-14(16)17)10-8-12-5-3-6-13(11-12)18-2/h3,5-6,11H,4,7-10H2,1-2H3,(H,16,17)
InChIKeyXSJWZDAVUAPMMN-UHFFFAOYSA-N
XLogP2.03
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(3-methoxyphenyl)methyl-methylamino]pentanoic acid
CID 61417598
3-[3-(3-methoxyphenyl)propanoyl-methylamino]propanoic acid
CID 60989775
3-amino-4-[2-(3-methoxyphenyl)ethyl-methylamino]butanoic acid
CID 115241881
2-[2-(3-methoxyphenyl)ethyl-methylamino]-2-oxoacetic acid
CID 82129650
N-[2-(3-methoxyphenyl)ethyl]-N-methylacetamide
CID 115191366
5-(3-methoxyphenyl)-2-oxopentanoic acid
CID 57090432
2-[2-[4-[(3-methoxyphenyl)methoxy]phenyl]ethyl-methylamino]acetic acid
CID 138600594
methyl 4-[methyl-[2-(3-methylphenyl)ethyl]amino]butanoate
CID 115233522
3-chloro-N-[2-(3-methoxyphenyl)ethyl]-N-methylpropanamide
CID 115162712
4-[3-(3-chlorophenoxy)propyl-methylamino]butanoic acid
CID 119134826
4-[(3-methoxyphenyl)methyl-methylamino]butan-2-one
CID 60648128
3-[3-(4-methoxyphenyl)propyl-methylamino]propanoic acid
CID 19776427

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-methoxyphenyl)ethyl-methylamino]butanoic acid?
The IUPAC name of 4-[2-(3-methoxyphenyl)ethyl-methylamino]butanoic acid (CID 115218804) is 4-[2-(3-methoxyphenyl)ethyl-methylamino]butanoic acid.
What is the SMILES notation for 4-[2-(3-methoxyphenyl)ethyl-methylamino]butanoic acid?
The canonical SMILES for 4-[2-(3-methoxyphenyl)ethyl-methylamino]butanoic acid is COc1cccc(CCN(C)CCCC(=O)O)c1.
What is the InChIKey of 4-[2-(3-methoxyphenyl)ethyl-methylamino]butanoic acid?
The InChIKey is XSJWZDAVUAPMMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-15(9-4-7-14(16)17)10-8-12-5-3-6-13(11-12)18-2/h3,5-6,11H,4,7-10H2,1-2H3,(H,16,17).
What are the key properties of 4-[2-(3-methoxyphenyl)ethyl-methylamino]butanoic acid?
4-[2-(3-methoxyphenyl)ethyl-methylamino]butanoic acid has a molecular weight of 251.33 g/mol, XLogP of 2.03, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-methoxyphenyl)ethyl-methylamino]butanoic acid is sourced from PubChem (CID 115218804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).