3-[2-(4-chloro-3-methylphenoxy)ethyl-methylamino]propanoic acid

C13H18ClNO3 — CID 82224188

IUPAC3-[2-(4-chloro-3-methylphenoxy)ethyl-methylamino]propanoic acid
SMILESCc1cc(OCCN(C)CCC(=O)O)ccc1Cl
InChIInChI=1S/C13H18ClNO3/c1-10-9-11(3-4-12(10)14)18-8-7-15(2)6-5-13(16)17/h3-4,9H,5-8H2,1-2H3,(H,16,17)
InChIKeyKRFVFHIUUPVJFL-UHFFFAOYSA-N
MW271.74 g/mol
LogP2.43
Rot. Bonds7

About 3-[2-(4-chloro-3-methylphenoxy)ethyl-methylamino]propanoic acid

3-[2-(4-chloro-3-methylphenoxy)ethyl-methylamino]propanoic acid (PubChem CID 82224188) has the molecular formula C13H18ClNO3 and a molecular weight of 271.74 g/mol. Its IUPAC name is 3-[2-(4-chloro-3-methylphenoxy)ethyl-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[2-(4-chloro-3-methylphenoxy)ethyl-methylamino]propanoic acid
PubChem CID82224188
Molecular FormulaC13H18ClNO3
Molecular Weight271.74 g/mol
Exact Mass271.10
IUPAC Name3-[2-(4-chloro-3-methylphenoxy)ethyl-methylamino]propanoic acid
SMILESCc1cc(OCCN(C)CCC(=O)O)ccc1Cl
InChIInChI=1S/C13H18ClNO3/c1-10-9-11(3-4-12(10)14)18-8-7-15(2)6-5-13(16)17/h3-4,9H,5-8H2,1-2H3,(H,16,17)
InChIKeyKRFVFHIUUPVJFL-UHFFFAOYSA-N
XLogP2.43
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 ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-(4-chloro-3-methylphenoxy)butanoyl-methylamino]propanoic acid
CID 119362528
3-[methyl-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]amino]propanoic acid
CID 60987347
ethyl 3-(4-chloro-3-methylphenoxy)propanoate
CID 43174157
3-[3-(4-chlorophenoxy)propyl-methylamino]propanoic acid
CID 19816774
3-[2-[3-(dimethylamino)phenoxy]ethyl-methylamino]propanoic acid
CID 82224178
4-(4-chloro-3-methylphenoxy)-1-phenylbutan-1-one
CID 60642749
4-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]butanoic acid
CID 43239214
2-(4-chloro-3-methylphenoxy)-N'-[2-(4-chloro-3-methylphenoxy)acetyl]acetohydrazide
CID 3554706
methyl 3-[[2-(4-chloro-3-methylphenoxy)acetyl]-methylamino]propanoate
CID 61032339
N-[2-(4-chloro-3-methylphenoxy)ethyl]-N-methyl-2-pyrrolidin-1-ylacetamide
CID 11971594
3-[methyl(3-naphthalen-2-yloxypropyl)amino]propanoic acid
CID 82224138
3-[3-[2-(4-chloro-3-methylphenoxy)ethoxy]-4-methoxyphenyl]propanoic acid
CID 22687920

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-chloro-3-methylphenoxy)ethyl-methylamino]propanoic acid?
The IUPAC name of 3-[2-(4-chloro-3-methylphenoxy)ethyl-methylamino]propanoic acid (CID 82224188) is 3-[2-(4-chloro-3-methylphenoxy)ethyl-methylamino]propanoic acid.
What is the SMILES notation for 3-[2-(4-chloro-3-methylphenoxy)ethyl-methylamino]propanoic acid?
The canonical SMILES for 3-[2-(4-chloro-3-methylphenoxy)ethyl-methylamino]propanoic acid is Cc1cc(OCCN(C)CCC(=O)O)ccc1Cl.
What is the InChIKey of 3-[2-(4-chloro-3-methylphenoxy)ethyl-methylamino]propanoic acid?
The InChIKey is KRFVFHIUUPVJFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO3/c1-10-9-11(3-4-12(10)14)18-8-7-15(2)6-5-13(16)17/h3-4,9H,5-8H2,1-2H3,(H,16,17).
What are the key properties of 3-[2-(4-chloro-3-methylphenoxy)ethyl-methylamino]propanoic acid?
3-[2-(4-chloro-3-methylphenoxy)ethyl-methylamino]propanoic acid has a molecular weight of 271.74 g/mol, XLogP of 2.43, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-chloro-3-methylphenoxy)ethyl-methylamino]propanoic acid is sourced from PubChem (CID 82224188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).