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

C10H14Cl2N2 — CID 11781980

IUPAC2-N,2-N-bis(2-chloroethyl)benzene-1,2-diamine
SMILESNc1ccccc1N(CCCl)CCCl
InChIInChI=1S/C10H14Cl2N2/c11-5-7-14(8-6-12)10-4-2-1-3-9(10)13/h1-4H,5-8,13H2
InChIKeyREUUVTULEYHTCC-UHFFFAOYSA-N
MW233.14 g/mol
LogP2.55
Rot. Bonds5

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

2-N,2-N-bis(2-chloroethyl)benzene-1,2-diamine (PubChem CID 11781980) has the molecular formula C10H14Cl2N2 and a molecular weight of 233.14 g/mol. Its IUPAC name is 2-N,2-N-bis(2-chloroethyl)benzene-1,2-diamine.

Molecular Properties

Compound Name2-N,2-N-bis(2-chloroethyl)benzene-1,2-diamine
PubChem CID11781980
Molecular FormulaC10H14Cl2N2
Molecular Weight233.14 g/mol
Exact Mass232.05
IUPAC Name2-N,2-N-bis(2-chloroethyl)benzene-1,2-diamine
SMILESNc1ccccc1N(CCCl)CCCl
InChIInChI=1S/C10H14Cl2N2/c11-5-7-14(8-6-12)10-4-2-1-3-9(10)13/h1-4H,5-8,13H2
InChIKeyREUUVTULEYHTCC-UHFFFAOYSA-N
XLogP2.55
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.14
LogP ≤ 52.55
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?
The IUPAC name of 2-N,2-N-bis(2-chloroethyl)benzene-1,2-diamine (CID 11781980) is 2-N,2-N-bis(2-chloroethyl)benzene-1,2-diamine.
What is the SMILES notation for 2-N,2-N-bis(2-chloroethyl)benzene-1,2-diamine?
The canonical SMILES for 2-N,2-N-bis(2-chloroethyl)benzene-1,2-diamine is Nc1ccccc1N(CCCl)CCCl.
What is the InChIKey of 2-N,2-N-bis(2-chloroethyl)benzene-1,2-diamine?
The InChIKey is REUUVTULEYHTCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14Cl2N2/c11-5-7-14(8-6-12)10-4-2-1-3-9(10)13/h1-4H,5-8,13H2.
What are the key properties of 2-N,2-N-bis(2-chloroethyl)benzene-1,2-diamine?
2-N,2-N-bis(2-chloroethyl)benzene-1,2-diamine has a molecular weight of 233.14 g/mol, XLogP of 2.55, 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 is sourced from PubChem (CID 11781980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).