2-chloro-N-(2-chloroethyl)-N-[(4-iodophenyl)methyl]ethanamine;hydrochloride

C11H15Cl3IN — CID 138398765

IUPAC2-chloro-N-(2-chloroethyl)-N-[(4-iodophenyl)methyl]ethanamine;hydrochloride
SMILESCl.ClCCN(CCCl)Cc1ccc(I)cc1
InChIInChI=1S/C11H14Cl2IN.ClH/c12-5-7-15(8-6-13)9-10-1-3-11(14)4-2-10;/h1-4H,5-9H2;1H
InChIKeyUHSRTJXRMRGAQW-UHFFFAOYSA-N
MW394.51 g/mol
LogP3.99
Rot. Bonds6

About 2-chloro-N-(2-chloroethyl)-N-[(4-iodophenyl)methyl]ethanamine;hydrochloride

2-chloro-N-(2-chloroethyl)-N-[(4-iodophenyl)methyl]ethanamine;hydrochloride (PubChem CID 138398765) has the molecular formula C11H15Cl3IN and a molecular weight of 394.51 g/mol. Its IUPAC name is 2-chloro-N-(2-chloroethyl)-N-[(4-iodophenyl)methyl]ethanamine;hydrochloride.

Molecular Properties

Compound Name2-chloro-N-(2-chloroethyl)-N-[(4-iodophenyl)methyl]ethanamine;hydrochloride
PubChem CID138398765
Molecular FormulaC11H15Cl3IN
Molecular Weight394.51 g/mol
Exact Mass392.93
IUPAC Name2-chloro-N-(2-chloroethyl)-N-[(4-iodophenyl)methyl]ethanamine;hydrochloride
SMILESCl.ClCCN(CCCl)Cc1ccc(I)cc1
InChIInChI=1S/C11H14Cl2IN.ClH/c12-5-7-15(8-6-13)9-10-1-3-11(14)4-2-10;/h1-4H,5-9H2;1H
InChIKeyUHSRTJXRMRGAQW-UHFFFAOYSA-N
XLogP3.99
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.51
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2-chloroethyl)-N-[(4-iodophenyl)methyl]ethanamine;hydrochloride?
The IUPAC name of 2-chloro-N-(2-chloroethyl)-N-[(4-iodophenyl)methyl]ethanamine;hydrochloride (CID 138398765) is 2-chloro-N-(2-chloroethyl)-N-[(4-iodophenyl)methyl]ethanamine;hydrochloride.
What is the SMILES notation for 2-chloro-N-(2-chloroethyl)-N-[(4-iodophenyl)methyl]ethanamine;hydrochloride?
The canonical SMILES for 2-chloro-N-(2-chloroethyl)-N-[(4-iodophenyl)methyl]ethanamine;hydrochloride is Cl.ClCCN(CCCl)Cc1ccc(I)cc1.
What is the InChIKey of 2-chloro-N-(2-chloroethyl)-N-[(4-iodophenyl)methyl]ethanamine;hydrochloride?
The InChIKey is UHSRTJXRMRGAQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14Cl2IN.ClH/c12-5-7-15(8-6-13)9-10-1-3-11(14)4-2-10;/h1-4H,5-9H2;1H.
What are the key properties of 2-chloro-N-(2-chloroethyl)-N-[(4-iodophenyl)methyl]ethanamine;hydrochloride?
2-chloro-N-(2-chloroethyl)-N-[(4-iodophenyl)methyl]ethanamine;hydrochloride has a molecular weight of 394.51 g/mol, XLogP of 3.99, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2-chloroethyl)-N-[(4-iodophenyl)methyl]ethanamine;hydrochloride is sourced from PubChem (CID 138398765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).