4-chloro-N,N-bis(2-chloroethyl)-2-methylaniline

C11H14Cl3N — CID 98591830

IUPAC4-chloro-N,N-bis(2-chloroethyl)-2-methylaniline
SMILESCc1cc(Cl)ccc1N(CCCl)CCCl
InChIInChI=1S/C11H14Cl3N/c1-9-8-10(14)2-3-11(9)15(6-4-12)7-5-13/h2-3,8H,4-7H2,1H3
InChIKeyJIDNNXHVTBDACR-UHFFFAOYSA-N
MW266.60 g/mol
LogP3.93
Rot. Bonds5

About 4-chloro-N,N-bis(2-chloroethyl)-2-methylaniline

4-chloro-N,N-bis(2-chloroethyl)-2-methylaniline (PubChem CID 98591830) has the molecular formula C11H14Cl3N and a molecular weight of 266.60 g/mol. Its IUPAC name is 4-chloro-N,N-bis(2-chloroethyl)-2-methylaniline.

Molecular Properties

Compound Name4-chloro-N,N-bis(2-chloroethyl)-2-methylaniline
PubChem CID98591830
Molecular FormulaC11H14Cl3N
Molecular Weight266.60 g/mol
Exact Mass265.02
IUPAC Name4-chloro-N,N-bis(2-chloroethyl)-2-methylaniline
SMILESCc1cc(Cl)ccc1N(CCCl)CCCl
InChIInChI=1S/C11H14Cl3N/c1-9-8-10(14)2-3-11(9)15(6-4-12)7-5-13/h2-3,8H,4-7H2,1H3
InChIKeyJIDNNXHVTBDACR-UHFFFAOYSA-N
XLogP3.93
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.60
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N,N-bis(2-chloroethyl)-2-methylaniline?
The IUPAC name of 4-chloro-N,N-bis(2-chloroethyl)-2-methylaniline (CID 98591830) is 4-chloro-N,N-bis(2-chloroethyl)-2-methylaniline.
What is the SMILES notation for 4-chloro-N,N-bis(2-chloroethyl)-2-methylaniline?
The canonical SMILES for 4-chloro-N,N-bis(2-chloroethyl)-2-methylaniline is Cc1cc(Cl)ccc1N(CCCl)CCCl.
What is the InChIKey of 4-chloro-N,N-bis(2-chloroethyl)-2-methylaniline?
The InChIKey is JIDNNXHVTBDACR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14Cl3N/c1-9-8-10(14)2-3-11(9)15(6-4-12)7-5-13/h2-3,8H,4-7H2,1H3.
What are the key properties of 4-chloro-N,N-bis(2-chloroethyl)-2-methylaniline?
4-chloro-N,N-bis(2-chloroethyl)-2-methylaniline has a molecular weight of 266.60 g/mol, XLogP of 3.93, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N,N-bis(2-chloroethyl)-2-methylaniline is sourced from PubChem (CID 98591830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).