2-chloro-1-N,1-N-bis(2-chloroethyl)benzene-1,4-diamine

C10H13Cl3N2 — CID 10778263

IUPAC2-chloro-1-N,1-N-bis(2-chloroethyl)benzene-1,4-diamine
SMILESNc1ccc(N(CCCl)CCCl)c(Cl)c1
InChIInChI=1S/C10H13Cl3N2/c11-3-5-15(6-4-12)10-2-1-8(14)7-9(10)13/h1-2,7H,3-6,14H2
InChIKeyJSTCZGJYUUOUJI-UHFFFAOYSA-N
MW267.59 g/mol
LogP3.21
Rot. Bonds5

About 2-chloro-1-N,1-N-bis(2-chloroethyl)benzene-1,4-diamine

2-chloro-1-N,1-N-bis(2-chloroethyl)benzene-1,4-diamine (PubChem CID 10778263) has the molecular formula C10H13Cl3N2 and a molecular weight of 267.59 g/mol. Its IUPAC name is 2-chloro-1-N,1-N-bis(2-chloroethyl)benzene-1,4-diamine.

Molecular Properties

Compound Name2-chloro-1-N,1-N-bis(2-chloroethyl)benzene-1,4-diamine
PubChem CID10778263
Molecular FormulaC10H13Cl3N2
Molecular Weight267.59 g/mol
Exact Mass266.01
IUPAC Name2-chloro-1-N,1-N-bis(2-chloroethyl)benzene-1,4-diamine
SMILESNc1ccc(N(CCCl)CCCl)c(Cl)c1
InChIInChI=1S/C10H13Cl3N2/c11-3-5-15(6-4-12)10-2-1-8(14)7-9(10)13/h1-2,7H,3-6,14H2
InChIKeyJSTCZGJYUUOUJI-UHFFFAOYSA-N
XLogP3.21
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.59
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-amino-2-[bis(2-chloroethyl)amino]benzonitrile
CID 10515329
1-N-(2-aminoethyl)-2-chloro-1-N-methylbenzene-1,4-diamine
CID 82506047
2-chloro-1-N-[2-(diethylamino)ethyl]-1-N-methylbenzene-1,4-diamine
CID 59691638
2-chloro-1-N-methyl-1-N-pentylbenzene-1,4-diamine
CID 43294737
4-chloro-N,N-bis(2-chloroethyl)-2-methylaniline
CID 98591830
2-chloro-1-N-ethyl-1-N-[(2-methylphenyl)methyl]benzene-1,4-diamine
CID 43587745
2-chloro-1-N-methyl-1-N-(2-methylbutan-2-yl)benzene-1,4-diamine
CID 63981395
2-N,2-N-bis(2-chloroethyl)benzene-1,2-diamine;hydrobromide
CID 45260144
3,4-dichloroaniline
CID 7257
2-(4-amino-2-chloro-N-methylanilino)ethanol;2-chloro-1-N-methyl-1-N-(2-methylpropyl)benzene-1,4-diamine
CID 70132443
2-chloro-4-methyl-N,N-dipropylaniline
CID 142078199
2-chloro-1-N-ethyl-1-N-(2-methylphenyl)benzene-1,4-diamine
CID 29039749

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-N,1-N-bis(2-chloroethyl)benzene-1,4-diamine?
The IUPAC name of 2-chloro-1-N,1-N-bis(2-chloroethyl)benzene-1,4-diamine (CID 10778263) is 2-chloro-1-N,1-N-bis(2-chloroethyl)benzene-1,4-diamine.
What is the SMILES notation for 2-chloro-1-N,1-N-bis(2-chloroethyl)benzene-1,4-diamine?
The canonical SMILES for 2-chloro-1-N,1-N-bis(2-chloroethyl)benzene-1,4-diamine is Nc1ccc(N(CCCl)CCCl)c(Cl)c1.
What is the InChIKey of 2-chloro-1-N,1-N-bis(2-chloroethyl)benzene-1,4-diamine?
The InChIKey is JSTCZGJYUUOUJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13Cl3N2/c11-3-5-15(6-4-12)10-2-1-8(14)7-9(10)13/h1-2,7H,3-6,14H2.
What are the key properties of 2-chloro-1-N,1-N-bis(2-chloroethyl)benzene-1,4-diamine?
2-chloro-1-N,1-N-bis(2-chloroethyl)benzene-1,4-diamine has a molecular weight of 267.59 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-N,1-N-bis(2-chloroethyl)benzene-1,4-diamine is sourced from PubChem (CID 10778263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).