3-[3-[bis(2-chloroethyl)amino]phenyl]propanoic acid

C13H17Cl2NO2 — CID 20246

IUPAC3-[3-[bis(2-chloroethyl)amino]phenyl]propanoic acid
SMILESO=C(O)CCc1cccc(N(CCCl)CCCl)c1
InChIInChI=1S/C13H17Cl2NO2/c14-6-8-16(9-7-15)12-3-1-2-11(10-12)4-5-13(17)18/h1-3,10H,4-9H2,(H,17,18)
InChIKeyDZZLSUVOCHEQJL-UHFFFAOYSA-N
MW290.19 g/mol
LogP2.99
Rot. Bonds8

About 3-[3-[bis(2-chloroethyl)amino]phenyl]propanoic acid

3-[3-[bis(2-chloroethyl)amino]phenyl]propanoic acid (PubChem CID 20246) has the molecular formula C13H17Cl2NO2 and a molecular weight of 290.19 g/mol. Its IUPAC name is 3-[3-[bis(2-chloroethyl)amino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[bis(2-chloroethyl)amino]phenyl]propanoic acid
PubChem CID20246
Molecular FormulaC13H17Cl2NO2
Molecular Weight290.19 g/mol
Exact Mass289.06
IUPAC Name3-[3-[bis(2-chloroethyl)amino]phenyl]propanoic acid
SMILESO=C(O)CCc1cccc(N(CCCl)CCCl)c1
InChIInChI=1S/C13H17Cl2NO2/c14-6-8-16(9-7-15)12-3-1-2-11(10-12)4-5-13(17)18/h1-3,10H,4-9H2,(H,17,18)
InChIKeyDZZLSUVOCHEQJL-UHFFFAOYSA-N
XLogP2.99
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.19
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[bis(2-chloroethyl)amino]phenyl]propanoic acid?
The IUPAC name of 3-[3-[bis(2-chloroethyl)amino]phenyl]propanoic acid (CID 20246) is 3-[3-[bis(2-chloroethyl)amino]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[bis(2-chloroethyl)amino]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[bis(2-chloroethyl)amino]phenyl]propanoic acid is O=C(O)CCc1cccc(N(CCCl)CCCl)c1.
What is the InChIKey of 3-[3-[bis(2-chloroethyl)amino]phenyl]propanoic acid?
The InChIKey is DZZLSUVOCHEQJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2NO2/c14-6-8-16(9-7-15)12-3-1-2-11(10-12)4-5-13(17)18/h1-3,10H,4-9H2,(H,17,18).
What are the key properties of 3-[3-[bis(2-chloroethyl)amino]phenyl]propanoic acid?
3-[3-[bis(2-chloroethyl)amino]phenyl]propanoic acid has a molecular weight of 290.19 g/mol, XLogP of 2.99, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[bis(2-chloroethyl)amino]phenyl]propanoic acid is sourced from PubChem (CID 20246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).