4-[(2S)-2-amino-2-carboxyethyl]-N,N-bis(2-chloroethyl)benzeneamine oxide;dihydrochloride

C13H20Cl4N2O3 — CID 11234794

IUPAC4-[(2S)-2-amino-2-carboxyethyl]-N,N-bis(2-chloroethyl)benzeneamine oxide;dihydrochloride
SMILESCl.Cl.N[C@@H](Cc1ccc([N+]([O-])(CCCl)CCCl)cc1)C(=O)O
InChIInChI=1S/C13H18Cl2N2O3.2ClH/c14-5-7-17(20,8-6-15)11-3-1-10(2-4-11)9-12(16)13(18)19;;/h1-4,12H,5-9,16H2,(H,18,19);2*1H/t12-;;/m0../s1
InChIKeyGIGCDIVNDFQKRA-LTCKWSDVSA-N
MW394.13 g/mol
LogP2.77
Rot. Bonds8

About 4-[(2S)-2-amino-2-carboxyethyl]-N,N-bis(2-chloroethyl)benzeneamine oxide;dihydrochloride

4-[(2S)-2-amino-2-carboxyethyl]-N,N-bis(2-chloroethyl)benzeneamine oxide;dihydrochloride (PubChem CID 11234794) has the molecular formula C13H20Cl4N2O3 and a molecular weight of 394.13 g/mol. Its IUPAC name is 4-[(2S)-2-amino-2-carboxyethyl]-N,N-bis(2-chloroethyl)benzeneamine oxide;dihydrochloride.

Molecular Properties

Compound Name4-[(2S)-2-amino-2-carboxyethyl]-N,N-bis(2-chloroethyl)benzeneamine oxide;dihydrochloride
PubChem CID11234794
Molecular FormulaC13H20Cl4N2O3
Molecular Weight394.13 g/mol
Exact Mass392.02
IUPAC Name4-[(2S)-2-amino-2-carboxyethyl]-N,N-bis(2-chloroethyl)benzeneamine oxide;dihydrochloride
SMILESCl.Cl.N[C@@H](Cc1ccc([N+]([O-])(CCCl)CCCl)cc1)C(=O)O
InChIInChI=1S/C13H18Cl2N2O3.2ClH/c14-5-7-17(20,8-6-15)11-3-1-10(2-4-11)9-12(16)13(18)19;;/h1-4,12H,5-9,16H2,(H,18,19);2*1H/t12-;;/m0../s1
InChIKeyGIGCDIVNDFQKRA-LTCKWSDVSA-N
XLogP2.77
TPSA86.38 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.13
LogP ≤ 52.77
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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

4-[(2S)-2-amino-2-carboxyethyl]-N,N-bis(2-chloroethyl)benzeneamine oxide;2-(butan-2-yldisulfanyl)-1H-imidazole;dihydrochloride
CID 11548762
2-amino-3-[4-(carboxymethyl)phenyl]propanoic acid;hydrochloride
CID 73014170
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;sulfane
CID 161476497
(2S)-2-amino-3-[4-(2-amino-2-oxoethyl)phenyl]propanoic acid
CID 169025021
2-amino-3-[4-(4-chlorophenyl)phenyl]propanoic acid;hydrochloride
CID 70052889
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;hydrogen peroxide
CID 87135815
2-amino-3-(4-hydroxyphenyl)propanoic acid;λ2-plumbane
CID 175006953
(2R)-2-amino-3-[4-(aminomethyl)phenyl]propanoic acid
CID 7018015
(2S)-2-amino-3-(4-hydroxy(3,5-13C2)cyclohexa-1,3,5-trien-1-yl)propanoic acid
CID 162642143
2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid
CID 4053
(2S)-2-amino-3-((613C)cyclohexatrienyl)propanoic acid
CID 66995721
(2S)-2-amino-3-[4-(4-phenylphenyl)phenyl]propanoic acid;hydrochloride
CID 70131876

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-amino-2-carboxyethyl]-N,N-bis(2-chloroethyl)benzeneamine oxide;dihydrochloride?
The IUPAC name of 4-[(2S)-2-amino-2-carboxyethyl]-N,N-bis(2-chloroethyl)benzeneamine oxide;dihydrochloride (CID 11234794) is 4-[(2S)-2-amino-2-carboxyethyl]-N,N-bis(2-chloroethyl)benzeneamine oxide;dihydrochloride.
What is the SMILES notation for 4-[(2S)-2-amino-2-carboxyethyl]-N,N-bis(2-chloroethyl)benzeneamine oxide;dihydrochloride?
The canonical SMILES for 4-[(2S)-2-amino-2-carboxyethyl]-N,N-bis(2-chloroethyl)benzeneamine oxide;dihydrochloride is Cl.Cl.N[C@@H](Cc1ccc([N+]([O-])(CCCl)CCCl)cc1)C(=O)O.
What is the InChIKey of 4-[(2S)-2-amino-2-carboxyethyl]-N,N-bis(2-chloroethyl)benzeneamine oxide;dihydrochloride?
The InChIKey is GIGCDIVNDFQKRA-LTCKWSDVSA-N. The full InChI is InChI=1S/C13H18Cl2N2O3.2ClH/c14-5-7-17(20,8-6-15)11-3-1-10(2-4-11)9-12(16)13(18)19;;/h1-4,12H,5-9,16H2,(H,18,19);2*1H/t12-;;/m0../s1.
What are the key properties of 4-[(2S)-2-amino-2-carboxyethyl]-N,N-bis(2-chloroethyl)benzeneamine oxide;dihydrochloride?
4-[(2S)-2-amino-2-carboxyethyl]-N,N-bis(2-chloroethyl)benzeneamine oxide;dihydrochloride has a molecular weight of 394.13 g/mol, XLogP of 2.77, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-amino-2-carboxyethyl]-N,N-bis(2-chloroethyl)benzeneamine oxide;dihydrochloride is sourced from PubChem (CID 11234794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).