4-[3-(3-chlorophenoxy)propyl-methylamino]butanoic acid

C14H20ClNO3 — CID 119134826

IUPAC4-[3-(3-chlorophenoxy)propyl-methylamino]butanoic acid
SMILESCN(CCCOc1cccc(Cl)c1)CCCC(=O)O
InChIInChI=1S/C14H20ClNO3/c1-16(8-3-7-14(17)18)9-4-10-19-13-6-2-5-12(15)11-13/h2,5-6,11H,3-4,7-10H2,1H3,(H,17,18)
InChIKeyQZWHRCOHEDIGGK-UHFFFAOYSA-N
MW285.77 g/mol
LogP2.91
Rot. Bonds9

About 4-[3-(3-chlorophenoxy)propyl-methylamino]butanoic acid

4-[3-(3-chlorophenoxy)propyl-methylamino]butanoic acid (PubChem CID 119134826) has the molecular formula C14H20ClNO3 and a molecular weight of 285.77 g/mol. Its IUPAC name is 4-[3-(3-chlorophenoxy)propyl-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[3-(3-chlorophenoxy)propyl-methylamino]butanoic acid
PubChem CID119134826
Molecular FormulaC14H20ClNO3
Molecular Weight285.77 g/mol
Exact Mass285.11
IUPAC Name4-[3-(3-chlorophenoxy)propyl-methylamino]butanoic acid
SMILESCN(CCCOc1cccc(Cl)c1)CCCC(=O)O
InChIInChI=1S/C14H20ClNO3/c1-16(8-3-7-14(17)18)9-4-10-19-13-6-2-5-12(15)11-13/h2,5-6,11H,3-4,7-10H2,1H3,(H,17,18)
InChIKeyQZWHRCOHEDIGGK-UHFFFAOYSA-N
XLogP2.91
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.77
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[2-(3-chlorophenoxy)ethyl-methylamino]butanoate
CID 62011529
5-[2-(3-chlorophenoxy)ethyl-methylamino]-5-oxopentanoic acid
CID 60954113
CID 131885829
CID 131885829
3-[3-(4-chlorophenoxy)propyl-methylamino]propanoic acid
CID 19816774
3-amino-N-[3-(3-chlorophenoxy)propyl]-N-methylpropanamide;hydrochloride
CID 119298305
5-(3-chlorophenoxy)pentan-2-one
CID 62030286
3-[methyl(3-naphthalen-2-yloxypropyl)amino]propanoic acid
CID 82224138
3-[methyl-[3-(4-phenoxyphenoxy)propyl]amino]propanoic acid
CID 11823669
methyl 3-(3-chlorophenoxy)propanoate
CID 28940074
3-(3-chlorophenoxy)propanamide
CID 23512799
4-[2-(3-methoxyphenyl)ethyl-methylamino]butanoic acid
CID 115218804
3-[2-[3-(dimethylamino)phenoxy]ethyl-methylamino]propanoic acid
CID 82224178

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-chlorophenoxy)propyl-methylamino]butanoic acid?
The IUPAC name of 4-[3-(3-chlorophenoxy)propyl-methylamino]butanoic acid (CID 119134826) is 4-[3-(3-chlorophenoxy)propyl-methylamino]butanoic acid.
What is the SMILES notation for 4-[3-(3-chlorophenoxy)propyl-methylamino]butanoic acid?
The canonical SMILES for 4-[3-(3-chlorophenoxy)propyl-methylamino]butanoic acid is CN(CCCOc1cccc(Cl)c1)CCCC(=O)O.
What is the InChIKey of 4-[3-(3-chlorophenoxy)propyl-methylamino]butanoic acid?
The InChIKey is QZWHRCOHEDIGGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO3/c1-16(8-3-7-14(17)18)9-4-10-19-13-6-2-5-12(15)11-13/h2,5-6,11H,3-4,7-10H2,1H3,(H,17,18).
What are the key properties of 4-[3-(3-chlorophenoxy)propyl-methylamino]butanoic acid?
4-[3-(3-chlorophenoxy)propyl-methylamino]butanoic acid has a molecular weight of 285.77 g/mol, XLogP of 2.91, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-chlorophenoxy)propyl-methylamino]butanoic acid is sourced from PubChem (CID 119134826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).