2-N,2-N-bis(2-chloroethyl)benzene-1,2-diamine;hydrobromide

C10H15BrCl2N2 — CID 45260144

IUPAC2-N,2-N-bis(2-chloroethyl)benzene-1,2-diamine;hydrobromide
SMILESBr.Nc1ccccc1N(CCCl)CCCl
InChIInChI=1S/C10H14Cl2N2.BrH/c11-5-7-14(8-6-12)10-4-2-1-3-9(10)13;/h1-4H,5-8,13H2;1H
InChIKeyOHXGYDTVOQTHRS-UHFFFAOYSA-N
MW314.05 g/mol
LogP3.13
Rot. Bonds5

About 2-N,2-N-bis(2-chloroethyl)benzene-1,2-diamine;hydrobromide

2-N,2-N-bis(2-chloroethyl)benzene-1,2-diamine;hydrobromide (PubChem CID 45260144) has the molecular formula C10H15BrCl2N2 and a molecular weight of 314.05 g/mol. Its IUPAC name is 2-N,2-N-bis(2-chloroethyl)benzene-1,2-diamine;hydrobromide.

Molecular Properties

Compound Name2-N,2-N-bis(2-chloroethyl)benzene-1,2-diamine;hydrobromide
PubChem CID45260144
Molecular FormulaC10H15BrCl2N2
Molecular Weight314.05 g/mol
Exact Mass311.98
IUPAC Name2-N,2-N-bis(2-chloroethyl)benzene-1,2-diamine;hydrobromide
SMILESBr.Nc1ccccc1N(CCCl)CCCl
InChIInChI=1S/C10H14Cl2N2.BrH/c11-5-7-14(8-6-12)10-4-2-1-3-9(10)13;/h1-4H,5-8,13H2;1H
InChIKeyOHXGYDTVOQTHRS-UHFFFAOYSA-N
XLogP3.13
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.05
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-N,2-N-bis(2-chloroethyl)benzene-1,2-diamine;hydrobromide?
The IUPAC name of 2-N,2-N-bis(2-chloroethyl)benzene-1,2-diamine;hydrobromide (CID 45260144) is 2-N,2-N-bis(2-chloroethyl)benzene-1,2-diamine;hydrobromide.
What is the SMILES notation for 2-N,2-N-bis(2-chloroethyl)benzene-1,2-diamine;hydrobromide?
The canonical SMILES for 2-N,2-N-bis(2-chloroethyl)benzene-1,2-diamine;hydrobromide is Br.Nc1ccccc1N(CCCl)CCCl.
What is the InChIKey of 2-N,2-N-bis(2-chloroethyl)benzene-1,2-diamine;hydrobromide?
The InChIKey is OHXGYDTVOQTHRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14Cl2N2.BrH/c11-5-7-14(8-6-12)10-4-2-1-3-9(10)13;/h1-4H,5-8,13H2;1H.
What are the key properties of 2-N,2-N-bis(2-chloroethyl)benzene-1,2-diamine;hydrobromide?
2-N,2-N-bis(2-chloroethyl)benzene-1,2-diamine;hydrobromide has a molecular weight of 314.05 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,2-N-bis(2-chloroethyl)benzene-1,2-diamine;hydrobromide is sourced from PubChem (CID 45260144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).