2-amino-3-[4-[4-[bis(2-chloroethyl)amino]phenoxy]phenyl]propanoic acid

C19H22Cl2N2O3 — CID 13334

IUPAC2-amino-3-[4-[4-[bis(2-chloroethyl)amino]phenoxy]phenyl]propanoic acid
SMILESNC(Cc1ccc(Oc2ccc(N(CCCl)CCCl)cc2)cc1)C(=O)O
InChIInChI=1S/C19H22Cl2N2O3/c20-9-11-23(12-10-21)15-3-7-17(8-4-15)26-16-5-1-14(2-6-16)13-18(22)19(24)25/h1-8,18H,9-13,22H2,(H,24,25)
InChIKeyIDJLCKJFVNGXOP-UHFFFAOYSA-N
MW397.30 g/mol
LogP3.72
Rot. Bonds10

About 2-amino-3-[4-[4-[bis(2-chloroethyl)amino]phenoxy]phenyl]propanoic acid

2-amino-3-[4-[4-[bis(2-chloroethyl)amino]phenoxy]phenyl]propanoic acid (PubChem CID 13334) has the molecular formula C19H22Cl2N2O3 and a molecular weight of 397.30 g/mol. Its IUPAC name is 2-amino-3-[4-[4-[bis(2-chloroethyl)amino]phenoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[4-[4-[bis(2-chloroethyl)amino]phenoxy]phenyl]propanoic acid
PubChem CID13334
Molecular FormulaC19H22Cl2N2O3
Molecular Weight397.30 g/mol
Exact Mass396.10
IUPAC Name2-amino-3-[4-[4-[bis(2-chloroethyl)amino]phenoxy]phenyl]propanoic acid
SMILESNC(Cc1ccc(Oc2ccc(N(CCCl)CCCl)cc2)cc1)C(=O)O
InChIInChI=1S/C19H22Cl2N2O3/c20-9-11-23(12-10-21)15-3-7-17(8-4-15)26-16-5-1-14(2-6-16)13-18(22)19(24)25/h1-8,18H,9-13,22H2,(H,24,25)
InChIKeyIDJLCKJFVNGXOP-UHFFFAOYSA-N
XLogP3.72
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.30
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2-amino-3-[4-[4-[bis(2-chloroethyl)amino]phenoxy]phenyl]propanoic acid?
The IUPAC name of 2-amino-3-[4-[4-[bis(2-chloroethyl)amino]phenoxy]phenyl]propanoic acid (CID 13334) is 2-amino-3-[4-[4-[bis(2-chloroethyl)amino]phenoxy]phenyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[4-[4-[bis(2-chloroethyl)amino]phenoxy]phenyl]propanoic acid?
The canonical SMILES for 2-amino-3-[4-[4-[bis(2-chloroethyl)amino]phenoxy]phenyl]propanoic acid is NC(Cc1ccc(Oc2ccc(N(CCCl)CCCl)cc2)cc1)C(=O)O.
What is the InChIKey of 2-amino-3-[4-[4-[bis(2-chloroethyl)amino]phenoxy]phenyl]propanoic acid?
The InChIKey is IDJLCKJFVNGXOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22Cl2N2O3/c20-9-11-23(12-10-21)15-3-7-17(8-4-15)26-16-5-1-14(2-6-16)13-18(22)19(24)25/h1-8,18H,9-13,22H2,(H,24,25).
What are the key properties of 2-amino-3-[4-[4-[bis(2-chloroethyl)amino]phenoxy]phenyl]propanoic acid?
2-amino-3-[4-[4-[bis(2-chloroethyl)amino]phenoxy]phenyl]propanoic acid has a molecular weight of 397.30 g/mol, XLogP of 3.72, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[4-[4-[bis(2-chloroethyl)amino]phenoxy]phenyl]propanoic acid is sourced from PubChem (CID 13334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).