2-[3-(4-chlorophenoxy)propyl-prop-2-enylamino]acetic acid

C14H18ClNO3 — CID 79275482

IUPAC2-[3-(4-chlorophenoxy)propyl-prop-2-enylamino]acetic acid
SMILESC=CCN(CCCOc1ccc(Cl)cc1)CC(=O)O
InChIInChI=1S/C14H18ClNO3/c1-2-8-16(11-14(17)18)9-3-10-19-13-6-4-12(15)5-7-13/h2,4-7H,1,3,8-11H2,(H,17,18)
InChIKeyZTXKMXQGOLUKRW-UHFFFAOYSA-N
MW283.75 g/mol
LogP2.68
Rot. Bonds9

About 2-[3-(4-chlorophenoxy)propyl-prop-2-enylamino]acetic acid

2-[3-(4-chlorophenoxy)propyl-prop-2-enylamino]acetic acid (PubChem CID 79275482) has the molecular formula C14H18ClNO3 and a molecular weight of 283.75 g/mol. Its IUPAC name is 2-[3-(4-chlorophenoxy)propyl-prop-2-enylamino]acetic acid.

Molecular Properties

Compound Name2-[3-(4-chlorophenoxy)propyl-prop-2-enylamino]acetic acid
PubChem CID79275482
Molecular FormulaC14H18ClNO3
Molecular Weight283.75 g/mol
Exact Mass283.10
IUPAC Name2-[3-(4-chlorophenoxy)propyl-prop-2-enylamino]acetic acid
SMILESC=CCN(CCCOc1ccc(Cl)cc1)CC(=O)O
InChIInChI=1S/C14H18ClNO3/c1-2-8-16(11-14(17)18)9-3-10-19-13-6-4-12(15)5-7-13/h2,4-7H,1,3,8-11H2,(H,17,18)
InChIKeyZTXKMXQGOLUKRW-UHFFFAOYSA-N
XLogP2.68
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.75
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(4-methylphenoxy)ethyl-prop-2-enylamino]acetic acid
CID 79276865
2-[2-(4-ethoxyphenoxy)ethyl-prop-2-enylamino]acetic acid
CID 79276001
2-[2-(4-fluorophenoxy)ethyl-prop-2-enylamino]acetic acid
CID 79277557
2-[3-(3,5-dimethylphenoxy)propyl-prop-2-enylamino]acetic acid
CID 79275496
N-[3-(4-chlorophenoxy)propyl]-N-prop-2-enylacetamide
CID 84571935
2-[carboxymethyl(3-phenoxypropyl)amino]acetic acid
CID 63644970
2-[2-(4-chlorophenoxy)ethyl-prop-2-ynylamino]acetic acid
CID 79284499
2-[3-phenoxypropyl(prop-2-enyl)amino]ethanol
CID 113237465
3-[3-(4-chlorophenoxy)propyl-methylamino]propanoic acid
CID 19816774
2-[butyl(prop-2-enyl)amino]acetic acid
CID 79277573
2-[3-(4-fluorophenoxy)propyl-prop-2-enylamino]ethanol
CID 115631794
2-[[2-(4-ethoxyphenoxy)-2-oxoethyl]-prop-2-enylamino]acetic acid
CID 79269705

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenoxy)propyl-prop-2-enylamino]acetic acid?
The IUPAC name of 2-[3-(4-chlorophenoxy)propyl-prop-2-enylamino]acetic acid (CID 79275482) is 2-[3-(4-chlorophenoxy)propyl-prop-2-enylamino]acetic acid.
What is the SMILES notation for 2-[3-(4-chlorophenoxy)propyl-prop-2-enylamino]acetic acid?
The canonical SMILES for 2-[3-(4-chlorophenoxy)propyl-prop-2-enylamino]acetic acid is C=CCN(CCCOc1ccc(Cl)cc1)CC(=O)O.
What is the InChIKey of 2-[3-(4-chlorophenoxy)propyl-prop-2-enylamino]acetic acid?
The InChIKey is ZTXKMXQGOLUKRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO3/c1-2-8-16(11-14(17)18)9-3-10-19-13-6-4-12(15)5-7-13/h2,4-7H,1,3,8-11H2,(H,17,18).
What are the key properties of 2-[3-(4-chlorophenoxy)propyl-prop-2-enylamino]acetic acid?
2-[3-(4-chlorophenoxy)propyl-prop-2-enylamino]acetic acid has a molecular weight of 283.75 g/mol, XLogP of 2.68, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chlorophenoxy)propyl-prop-2-enylamino]acetic acid is sourced from PubChem (CID 79275482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).