N'-[2-(3-chloroanilino)ethyl]-N,N'-bis(2-chloroethyl)ethane-1,2-diamine

C14H22Cl3N3 — CID 178074870

IUPACN'-[2-(3-chloroanilino)ethyl]-N,N'-bis(2-chloroethyl)ethane-1,2-diamine
SMILESClCCNCCN(CCCl)CCNc1cccc(Cl)c1
InChIInChI=1S/C14H22Cl3N3/c15-4-6-18-7-10-20(9-5-16)11-8-19-14-3-1-2-13(17)12-14/h1-3,12,18-19H,4-11H2
InChIKeyHSVWALJYRIEWNC-UHFFFAOYSA-N
MW338.71 g/mol
LogP3.12
Rot. Bonds11

About N'-[2-(3-chloroanilino)ethyl]-N,N'-bis(2-chloroethyl)ethane-1,2-diamine

N'-[2-(3-chloroanilino)ethyl]-N,N'-bis(2-chloroethyl)ethane-1,2-diamine (PubChem CID 178074870) has the molecular formula C14H22Cl3N3 and a molecular weight of 338.71 g/mol. Its IUPAC name is N'-[2-(3-chloroanilino)ethyl]-N,N'-bis(2-chloroethyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[2-(3-chloroanilino)ethyl]-N,N'-bis(2-chloroethyl)ethane-1,2-diamine
PubChem CID178074870
Molecular FormulaC14H22Cl3N3
Molecular Weight338.71 g/mol
Exact Mass337.09
IUPAC NameN'-[2-(3-chloroanilino)ethyl]-N,N'-bis(2-chloroethyl)ethane-1,2-diamine
SMILESClCCNCCN(CCCl)CCNc1cccc(Cl)c1
InChIInChI=1S/C14H22Cl3N3/c15-4-6-18-7-10-20(9-5-16)11-8-19-14-3-1-2-13(17)12-14/h1-3,12,18-19H,4-11H2
InChIKeyHSVWALJYRIEWNC-UHFFFAOYSA-N
XLogP3.12
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.71
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N,N'-bis(3-chlorophenyl)ethane-1,2-diamine
CID 14274750
N'-[2-(3-chloroanilino)ethyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine
CID 102997769
N-(3-chlorophenyl)-N'-(2,2-dimethylpropyl)-N'-methylethane-1,2-diamine
CID 55088823
N'-(3-chlorophenyl)ethane-1,2-diamine
CID 11008376
N-(3-chlorophenyl)-N'-methyl-N'-(3-methylbutan-2-yl)ethane-1,2-diamine
CID 62560444
N'-(3-chlorophenyl)-N-(4-fluorophenyl)ethane-1,2-diamine
CID 54806317
N-(3-chlorophenyl)-N'-methyl-N'-(2-methylcyclohexyl)ethane-1,2-diamine
CID 63503941
1-[2-[bis[2-[(3-chlorophenyl)carbamothioylamino]ethyl]amino]ethyl]-3-(3-chlorophenyl)thiourea
CID 102342442
N-(3-chlorophenyl)-N'-methyl-N'-(2-propan-2-yloxyethyl)ethane-1,2-diamine
CID 81067875
3-chloro-N-(2-methylsulfanylethyl)aniline
CID 62581736
1-[(3-chloroanilino)methyl]cyclobutan-1-ol
CID 131701731
N'-(3-chlorophenyl)-N-cyclopropylethane-1,2-diamine
CID 62559395

Frequently Asked Questions

What is the IUPAC name of N'-[2-(3-chloroanilino)ethyl]-N,N'-bis(2-chloroethyl)ethane-1,2-diamine?
The IUPAC name of N'-[2-(3-chloroanilino)ethyl]-N,N'-bis(2-chloroethyl)ethane-1,2-diamine (CID 178074870) is N'-[2-(3-chloroanilino)ethyl]-N,N'-bis(2-chloroethyl)ethane-1,2-diamine.
What is the SMILES notation for N'-[2-(3-chloroanilino)ethyl]-N,N'-bis(2-chloroethyl)ethane-1,2-diamine?
The canonical SMILES for N'-[2-(3-chloroanilino)ethyl]-N,N'-bis(2-chloroethyl)ethane-1,2-diamine is ClCCNCCN(CCCl)CCNc1cccc(Cl)c1.
What is the InChIKey of N'-[2-(3-chloroanilino)ethyl]-N,N'-bis(2-chloroethyl)ethane-1,2-diamine?
The InChIKey is HSVWALJYRIEWNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22Cl3N3/c15-4-6-18-7-10-20(9-5-16)11-8-19-14-3-1-2-13(17)12-14/h1-3,12,18-19H,4-11H2.
What are the key properties of N'-[2-(3-chloroanilino)ethyl]-N,N'-bis(2-chloroethyl)ethane-1,2-diamine?
N'-[2-(3-chloroanilino)ethyl]-N,N'-bis(2-chloroethyl)ethane-1,2-diamine has a molecular weight of 338.71 g/mol, XLogP of 3.12, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(3-chloroanilino)ethyl]-N,N'-bis(2-chloroethyl)ethane-1,2-diamine is sourced from PubChem (CID 178074870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).