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

C13H18Cl2N2O2 — CID 9571

IUPAC2-amino-3-[2-[bis(2-chloroethyl)amino]phenyl]propanoic acid
SMILESNC(Cc1ccccc1N(CCCl)CCCl)C(=O)O
InChIInChI=1S/C13H18Cl2N2O2/c14-5-7-17(8-6-15)12-4-2-1-3-10(12)9-11(16)13(18)19/h1-4,11H,5-9,16H2,(H,18,19)
InChIKeyZJHNCWIVJDCKSB-UHFFFAOYSA-N
MW305.20 g/mol
LogP1.92
Rot. Bonds8

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

2-amino-3-[2-[bis(2-chloroethyl)amino]phenyl]propanoic acid (PubChem CID 9571) has the molecular formula C13H18Cl2N2O2 and a molecular weight of 305.20 g/mol. Its IUPAC name is 2-amino-3-[2-[bis(2-chloroethyl)amino]phenyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[2-[bis(2-chloroethyl)amino]phenyl]propanoic acid
PubChem CID9571
Molecular FormulaC13H18Cl2N2O2
Molecular Weight305.20 g/mol
Exact Mass304.07
IUPAC Name2-amino-3-[2-[bis(2-chloroethyl)amino]phenyl]propanoic acid
SMILESNC(Cc1ccccc1N(CCCl)CCCl)C(=O)O
InChIInChI=1S/C13H18Cl2N2O2/c14-5-7-17(8-6-15)12-4-2-1-3-10(12)9-11(16)13(18)19/h1-4,11H,5-9,16H2,(H,18,19)
InChIKeyZJHNCWIVJDCKSB-UHFFFAOYSA-N
XLogP1.92
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.20
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Melphalan
CID 460612
Chlorambucil
CID 2708
Melphalan Hydrochloride
CID 9927978
Sarcolysin
CID 4053
Indoline-2-carboxylic acid, (S)-
CID 2733920
D-Melphalan
CID 20189
Px 478
CID 11234794
alpha-Amino-4-(bis(2-chloroethyl)amino)benzenebutanoic acid
CID 19389
3-(Bis(2-chloroethyl)amino)-L-phenylalanine
CID 11098767
Metamelfalan, (A+-)-
CID 14152
N-Acetyl-4-(bis(2-chloroethyl)amino)phenylalanine
CID 14399
Hydrocinnamic acid, m-(bis(2-chloroethyl)amino)-
CID 20246

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[2-[bis(2-chloroethyl)amino]phenyl]propanoic acid?
The IUPAC name of 2-amino-3-[2-[bis(2-chloroethyl)amino]phenyl]propanoic acid (CID 9571) is 2-amino-3-[2-[bis(2-chloroethyl)amino]phenyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[2-[bis(2-chloroethyl)amino]phenyl]propanoic acid?
The canonical SMILES for 2-amino-3-[2-[bis(2-chloroethyl)amino]phenyl]propanoic acid is NC(Cc1ccccc1N(CCCl)CCCl)C(=O)O.
What is the InChIKey of 2-amino-3-[2-[bis(2-chloroethyl)amino]phenyl]propanoic acid?
The InChIKey is ZJHNCWIVJDCKSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Cl2N2O2/c14-5-7-17(8-6-15)12-4-2-1-3-10(12)9-11(16)13(18)19/h1-4,11H,5-9,16H2,(H,18,19).
What are the key properties of 2-amino-3-[2-[bis(2-chloroethyl)amino]phenyl]propanoic acid?
2-amino-3-[2-[bis(2-chloroethyl)amino]phenyl]propanoic acid has a molecular weight of 305.20 g/mol, XLogP of 1.92, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[2-[bis(2-chloroethyl)amino]phenyl]propanoic acid is sourced from PubChem (CID 9571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).