2-[4-[bis(2-chloroethyl)amino]phenyl]acetic acid

C12H15Cl2NO2 — CID 25306

IUPAC2-[4-[bis(2-chloroethyl)amino]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(N(CCCl)CCCl)cc1
InChIInChI=1S/C12H15Cl2NO2/c13-5-7-15(8-6-14)11-3-1-10(2-4-11)9-12(16)17/h1-4H,5-9H2,(H,16,17)
InChIKeyRQAFMLCWWGDNLI-UHFFFAOYSA-N
MW276.16 g/mol
LogP2.60
Rot. Bonds7

About 2-[4-[bis(2-chloroethyl)amino]phenyl]acetic acid

2-[4-[bis(2-chloroethyl)amino]phenyl]acetic acid (PubChem CID 25306) has the molecular formula C12H15Cl2NO2 and a molecular weight of 276.16 g/mol. Its IUPAC name is 2-[4-[bis(2-chloroethyl)amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[bis(2-chloroethyl)amino]phenyl]acetic acid
PubChem CID25306
Molecular FormulaC12H15Cl2NO2
Molecular Weight276.16 g/mol
Exact Mass275.05
IUPAC Name2-[4-[bis(2-chloroethyl)amino]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(N(CCCl)CCCl)cc1
InChIInChI=1S/C12H15Cl2NO2/c13-5-7-15(8-6-14)11-3-1-10(2-4-11)9-12(16)17/h1-4H,5-9H2,(H,16,17)
InChIKeyRQAFMLCWWGDNLI-UHFFFAOYSA-N
XLogP2.60
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.16
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[bis(2-chloroethyl)amino]phenyl]acetic acid?
The IUPAC name of 2-[4-[bis(2-chloroethyl)amino]phenyl]acetic acid (CID 25306) is 2-[4-[bis(2-chloroethyl)amino]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[bis(2-chloroethyl)amino]phenyl]acetic acid?
The canonical SMILES for 2-[4-[bis(2-chloroethyl)amino]phenyl]acetic acid is O=C(O)Cc1ccc(N(CCCl)CCCl)cc1.
What is the InChIKey of 2-[4-[bis(2-chloroethyl)amino]phenyl]acetic acid?
The InChIKey is RQAFMLCWWGDNLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl2NO2/c13-5-7-15(8-6-14)11-3-1-10(2-4-11)9-12(16)17/h1-4H,5-9H2,(H,16,17).
What are the key properties of 2-[4-[bis(2-chloroethyl)amino]phenyl]acetic acid?
2-[4-[bis(2-chloroethyl)amino]phenyl]acetic acid has a molecular weight of 276.16 g/mol, XLogP of 2.60, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[bis(2-chloroethyl)amino]phenyl]acetic acid is sourced from PubChem (CID 25306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).