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

C13H18Cl2N2O2 — CID 4053

IUPAC2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid
SMILESNC(Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O
InChIInChI=1S/C13H18Cl2N2O2/c14-5-7-17(8-6-15)11-3-1-10(2-4-11)9-12(16)13(18)19/h1-4,12H,5-9,16H2,(H,18,19)
InChIKeySGDBTWWWUNNDEQ-UHFFFAOYSA-N
MW305.21 g/mol
LogP1.92
Rot. Bonds8

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

2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid (PubChem CID 4053) has the molecular formula C13H18Cl2N2O2 and a molecular weight of 305.21 g/mol. Its IUPAC name is 2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid
PubChem CID4053
Molecular FormulaC13H18Cl2N2O2
Molecular Weight305.21 g/mol
Exact Mass304.07
IUPAC Name2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid
SMILESNC(Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O
InChIInChI=1S/C13H18Cl2N2O2/c14-5-7-17(8-6-15)11-3-1-10(2-4-11)9-12(16)13(18)19/h1-4,12H,5-9,16H2,(H,18,19)
InChIKeySGDBTWWWUNNDEQ-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 ≤ 500305.21
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-amino-3-[4-[2-(2-chloroethoxy)ethyl-(2-chloroethyl)amino]phenyl]propanoic acid
CID 100964442
(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid;4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid
CID 66967878
(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid;tris(aziridin-1-yl)-sulfanylidene-λ5-phosphane
CID 87120049
(2R)-2-amino-3-[4-[bis(2-hydroxyethyl)amino]phenyl]propanoic acid
CID 54430735
(2R)-2-amino-3-[[4-[bis(2-chloroethyl)amino]phenyl]methylsulfanyl]propanoic acid
CID 21139732
2-amino-3-[4-(dibutylamino)phenyl]propanoic acid
CID 170879560
propan-2-yl (2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate;hydrochloride
CID 21120343
[(1S)-2-[4-[bis(2-chloroethyl)amino]phenyl]-1-carboxyethyl]azanium chloride
CID 24832839
2-amino-3-[4-(diethylamino)phenyl]propanoic acid;dihydrochloride
CID 18314886
(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid;N,N-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine
CID 66698310
4-[4-[bis(2-chloroethyl)amino]phenyl]-2-bromobutanoic acid
CID 20702687
2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanal;methanol
CID 145293731

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid?
The IUPAC name of 2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid (CID 4053) is 2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid?
The canonical SMILES for 2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid is NC(Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O.
What is the InChIKey of 2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid?
The InChIKey is SGDBTWWWUNNDEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Cl2N2O2/c14-5-7-17(8-6-15)11-3-1-10(2-4-11)9-12(16)13(18)19/h1-4,12H,5-9,16H2,(H,18,19).
What are the key properties of 2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid?
2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid has a molecular weight of 305.21 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-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid is sourced from PubChem (CID 4053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).