N,N-bis(2-chloroethyl)-4-methoxyaniline

C11H15Cl2NO — CID 15064

IUPACN,N-bis(2-chloroethyl)-4-methoxyaniline
SMILESCOc1ccc(N(CCCl)CCCl)cc1
InChIInChI=1S/C11H15Cl2NO/c1-15-11-4-2-10(3-5-11)14(8-6-12)9-7-13/h2-5H,6-9H2,1H3
InChIKeyXEXFMTLVGVELAA-UHFFFAOYSA-N
MW248.15 g/mol
LogP2.98
Rot. Bonds6

About N,N-bis(2-chloroethyl)-4-methoxyaniline

N,N-bis(2-chloroethyl)-4-methoxyaniline (PubChem CID 15064) has the molecular formula C11H15Cl2NO and a molecular weight of 248.15 g/mol. Its IUPAC name is N,N-bis(2-chloroethyl)-4-methoxyaniline.

Molecular Properties

Compound NameN,N-bis(2-chloroethyl)-4-methoxyaniline
PubChem CID15064
Molecular FormulaC11H15Cl2NO
Molecular Weight248.15 g/mol
Exact Mass247.05
IUPAC NameN,N-bis(2-chloroethyl)-4-methoxyaniline
SMILESCOc1ccc(N(CCCl)CCCl)cc1
InChIInChI=1S/C11H15Cl2NO/c1-15-11-4-2-10(3-5-11)14(8-6-12)9-7-13/h2-5H,6-9H2,1H3
InChIKeyXEXFMTLVGVELAA-UHFFFAOYSA-N
XLogP2.98
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.15
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-bis(2-chloroethyl)-4-methoxyaniline?
The IUPAC name of N,N-bis(2-chloroethyl)-4-methoxyaniline (CID 15064) is N,N-bis(2-chloroethyl)-4-methoxyaniline.
What is the SMILES notation for N,N-bis(2-chloroethyl)-4-methoxyaniline?
The canonical SMILES for N,N-bis(2-chloroethyl)-4-methoxyaniline is COc1ccc(N(CCCl)CCCl)cc1.
What is the InChIKey of N,N-bis(2-chloroethyl)-4-methoxyaniline?
The InChIKey is XEXFMTLVGVELAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15Cl2NO/c1-15-11-4-2-10(3-5-11)14(8-6-12)9-7-13/h2-5H,6-9H2,1H3.
What are the key properties of N,N-bis(2-chloroethyl)-4-methoxyaniline?
N,N-bis(2-chloroethyl)-4-methoxyaniline has a molecular weight of 248.15 g/mol, XLogP of 2.98, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(2-chloroethyl)-4-methoxyaniline is sourced from PubChem (CID 15064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).