3-[(5-chloro-2-methoxyphenyl)methyl-ethylamino]propanoic acid

C13H18ClNO3 — CID 61010059

IUPAC3-[(5-chloro-2-methoxyphenyl)methyl-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)Cc1cc(Cl)ccc1OC
InChIInChI=1S/C13H18ClNO3/c1-3-15(7-6-13(16)17)9-10-8-11(14)4-5-12(10)18-2/h4-5,8H,3,6-7,9H2,1-2H3,(H,16,17)
InChIKeyLKWJZNIYAMJDBS-UHFFFAOYSA-N
MW271.74 g/mol
LogP2.65
Rot. Bonds7

About 3-[(5-chloro-2-methoxyphenyl)methyl-ethylamino]propanoic acid

3-[(5-chloro-2-methoxyphenyl)methyl-ethylamino]propanoic acid (PubChem CID 61010059) has the molecular formula C13H18ClNO3 and a molecular weight of 271.74 g/mol. Its IUPAC name is 3-[(5-chloro-2-methoxyphenyl)methyl-ethylamino]propanoic acid.

Molecular Properties

Compound Name3-[(5-chloro-2-methoxyphenyl)methyl-ethylamino]propanoic acid
PubChem CID61010059
Molecular FormulaC13H18ClNO3
Molecular Weight271.74 g/mol
Exact Mass271.10
IUPAC Name3-[(5-chloro-2-methoxyphenyl)methyl-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)Cc1cc(Cl)ccc1OC
InChIInChI=1S/C13H18ClNO3/c1-3-15(7-6-13(16)17)9-10-8-11(14)4-5-12(10)18-2/h4-5,8H,3,6-7,9H2,1-2H3,(H,16,17)
InChIKeyLKWJZNIYAMJDBS-UHFFFAOYSA-N
XLogP2.65
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.74
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[5-chloro-2-(difluoromethoxy)phenyl]methyl-ethylamino]propanoic acid
CID 61009362
2-[(5-chloro-2-methoxyphenyl)methyl-ethylamino]ethanol
CID 60686064
3-[(5-chloro-2-methoxyphenyl)methyl-cyclopropylamino]propanoic acid
CID 54925840
3-(5-chloro-N-formyl-2-methoxyanilino)propanoic acid
CID 20848120
3-[ethyl-[(4-methoxy-3-methylphenyl)methyl]amino]propanoic acid
CID 65062420
5-(5-chloro-2-methoxyphenyl)pentanoic acid
CID 93186212
3-[ethyl-[(2,4,5-trifluorophenyl)methyl]amino]propanoic acid
CID 114058133
4-[[2-(5-chloro-2-methoxyphenyl)acetyl]-methylamino]butanoic acid
CID 43092874
2-[(5-chloro-2-methoxyphenyl)methyl-(2-methoxyethyl)amino]acetamide
CID 56815803
4-(5-chloro-N-formyl-2-methoxyanilino)butanoic acid
CID 20848146
2-[2-(5-chloro-2-methoxyphenyl)ethyl-methylamino]acetic acid
CID 112519079
3-[5-chloro-2-methoxy-N-(2-methylpropyl)anilino]propanoic acid
CID 82319286

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-2-methoxyphenyl)methyl-ethylamino]propanoic acid?
The IUPAC name of 3-[(5-chloro-2-methoxyphenyl)methyl-ethylamino]propanoic acid (CID 61010059) is 3-[(5-chloro-2-methoxyphenyl)methyl-ethylamino]propanoic acid.
What is the SMILES notation for 3-[(5-chloro-2-methoxyphenyl)methyl-ethylamino]propanoic acid?
The canonical SMILES for 3-[(5-chloro-2-methoxyphenyl)methyl-ethylamino]propanoic acid is CCN(CCC(=O)O)Cc1cc(Cl)ccc1OC.
What is the InChIKey of 3-[(5-chloro-2-methoxyphenyl)methyl-ethylamino]propanoic acid?
The InChIKey is LKWJZNIYAMJDBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO3/c1-3-15(7-6-13(16)17)9-10-8-11(14)4-5-12(10)18-2/h4-5,8H,3,6-7,9H2,1-2H3,(H,16,17).
What are the key properties of 3-[(5-chloro-2-methoxyphenyl)methyl-ethylamino]propanoic acid?
3-[(5-chloro-2-methoxyphenyl)methyl-ethylamino]propanoic acid has a molecular weight of 271.74 g/mol, XLogP of 2.65, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-2-methoxyphenyl)methyl-ethylamino]propanoic acid is sourced from PubChem (CID 61010059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).