[(1S)-2-[4-[bis(2-chloroethyl)amino]phenyl]-1-carboxyethyl]azanium chloride

C13H19Cl3N2O2 — CID 24832839

IUPAC[(1S)-2-[4-[bis(2-chloroethyl)amino]phenyl]-1-carboxyethyl]azanium chloride
SMILES[Cl-].[NH3+][C@@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O
InChIInChI=1S/C13H18Cl2N2O2.ClH/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);1H/t12-;/m0./s1
InChIKeyOUUYBRCCFUEMLH-YDALLXLXSA-N
MW341.67 g/mol
LogP-1.79
Rot. Bonds8

About [(1S)-2-[4-[bis(2-chloroethyl)amino]phenyl]-1-carboxyethyl]azanium chloride

[(1S)-2-[4-[bis(2-chloroethyl)amino]phenyl]-1-carboxyethyl]azanium chloride (PubChem CID 24832839) has the molecular formula C13H19Cl3N2O2 and a molecular weight of 341.67 g/mol. Its IUPAC name is [(1S)-2-[4-[bis(2-chloroethyl)amino]phenyl]-1-carboxyethyl]azanium chloride.

Molecular Properties

Compound Name[(1S)-2-[4-[bis(2-chloroethyl)amino]phenyl]-1-carboxyethyl]azanium chloride
PubChem CID24832839
Molecular FormulaC13H19Cl3N2O2
Molecular Weight341.67 g/mol
Exact Mass340.05
IUPAC Name[(1S)-2-[4-[bis(2-chloroethyl)amino]phenyl]-1-carboxyethyl]azanium chloride
SMILES[Cl-].[NH3+][C@@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O
InChIInChI=1S/C13H18Cl2N2O2.ClH/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);1H/t12-;/m0./s1
InChIKeyOUUYBRCCFUEMLH-YDALLXLXSA-N
XLogP-1.79
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.67
LogP ≤ 5-1.79
H-Bond Donors ≤ 52
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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Related Compounds

2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid
CID 4053
4-[4-[bis(2-chloroethyl)amino]phenyl]-2-bromobutanoic acid
CID 20702687
(2S)-2-amino-3-[4-[2-(2-chloroethoxy)ethyl-(2-chloroethyl)amino]phenyl]propanoic acid
CID 100964442
3-[[4-[bis(2-chloroethyl)amino]phenyl]methyl]-4,4,4-trifluorobutanoic acid
CID 102330963
2-[4-[bis(2-chloroethyl)amino]phenyl]acetic acid;formaldehyde
CID 131739265
[1-carboxy-2-(4-methylphenyl)ethyl]azanium
CID 59236931
(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid;4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid
CID 66967878
(2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-(4,4-diphosphonobutanoylamino)propanoic acid
CID 11027877
(2R)-2-amino-3-[[4-[bis(2-chloroethyl)amino]phenyl]methylsulfanyl]propanoic acid
CID 21139732
1-[4-[bis(2-chloroethyl)amino]phenyl]propan-2-one
CID 54160856
(2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[(2-hydroxyphenyl)methylideneamino]propanoic acid
CID 136867324
(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid;tris(aziridin-1-yl)-sulfanylidene-λ5-phosphane
CID 87120049

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-[4-[bis(2-chloroethyl)amino]phenyl]-1-carboxyethyl]azanium chloride?
The IUPAC name of [(1S)-2-[4-[bis(2-chloroethyl)amino]phenyl]-1-carboxyethyl]azanium chloride (CID 24832839) is [(1S)-2-[4-[bis(2-chloroethyl)amino]phenyl]-1-carboxyethyl]azanium chloride.
What is the SMILES notation for [(1S)-2-[4-[bis(2-chloroethyl)amino]phenyl]-1-carboxyethyl]azanium chloride?
The canonical SMILES for [(1S)-2-[4-[bis(2-chloroethyl)amino]phenyl]-1-carboxyethyl]azanium chloride is [Cl-].[NH3+][C@@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O.
What is the InChIKey of [(1S)-2-[4-[bis(2-chloroethyl)amino]phenyl]-1-carboxyethyl]azanium chloride?
The InChIKey is OUUYBRCCFUEMLH-YDALLXLXSA-N. The full InChI is InChI=1S/C13H18Cl2N2O2.ClH/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);1H/t12-;/m0./s1.
What are the key properties of [(1S)-2-[4-[bis(2-chloroethyl)amino]phenyl]-1-carboxyethyl]azanium chloride?
[(1S)-2-[4-[bis(2-chloroethyl)amino]phenyl]-1-carboxyethyl]azanium chloride has a molecular weight of 341.67 g/mol, XLogP of -1.79, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-[4-[bis(2-chloroethyl)amino]phenyl]-1-carboxyethyl]azanium chloride is sourced from PubChem (CID 24832839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).