3-chloro-2-(chloromethyl)-N-ethyl-N-(2-methylbutyl)aniline

C14H21Cl2N — CID 79476970

IUPAC3-chloro-2-(chloromethyl)-N-ethyl-N-(2-methylbutyl)aniline
SMILESCCC(C)CN(CC)c1cccc(Cl)c1CCl
InChIInChI=1S/C14H21Cl2N/c1-4-11(3)10-17(5-2)14-8-6-7-13(16)12(14)9-15/h6-8,11H,4-5,9-10H2,1-3H3
InChIKeyBDSFDEQHBRHAIB-UHFFFAOYSA-N
MW274.23 g/mol
LogP4.95
Rot. Bonds6

About 3-chloro-2-(chloromethyl)-N-ethyl-N-(2-methylbutyl)aniline

3-chloro-2-(chloromethyl)-N-ethyl-N-(2-methylbutyl)aniline (PubChem CID 79476970) has the molecular formula C14H21Cl2N and a molecular weight of 274.23 g/mol. Its IUPAC name is 3-chloro-2-(chloromethyl)-N-ethyl-N-(2-methylbutyl)aniline.

Molecular Properties

Compound Name3-chloro-2-(chloromethyl)-N-ethyl-N-(2-methylbutyl)aniline
PubChem CID79476970
Molecular FormulaC14H21Cl2N
Molecular Weight274.23 g/mol
Exact Mass273.11
IUPAC Name3-chloro-2-(chloromethyl)-N-ethyl-N-(2-methylbutyl)aniline
SMILESCCC(C)CN(CC)c1cccc(Cl)c1CCl
InChIInChI=1S/C14H21Cl2N/c1-4-11(3)10-17(5-2)14-8-6-7-13(16)12(14)9-15/h6-8,11H,4-5,9-10H2,1-3H3
InChIKeyBDSFDEQHBRHAIB-UHFFFAOYSA-N
XLogP4.95
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.23
LogP ≤ 54.95
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 3-chloro-2-(chloromethyl)-N-ethyl-N-(2-methylbutyl)aniline?
The IUPAC name of 3-chloro-2-(chloromethyl)-N-ethyl-N-(2-methylbutyl)aniline (CID 79476970) is 3-chloro-2-(chloromethyl)-N-ethyl-N-(2-methylbutyl)aniline.
What is the SMILES notation for 3-chloro-2-(chloromethyl)-N-ethyl-N-(2-methylbutyl)aniline?
The canonical SMILES for 3-chloro-2-(chloromethyl)-N-ethyl-N-(2-methylbutyl)aniline is CCC(C)CN(CC)c1cccc(Cl)c1CCl.
What is the InChIKey of 3-chloro-2-(chloromethyl)-N-ethyl-N-(2-methylbutyl)aniline?
The InChIKey is BDSFDEQHBRHAIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21Cl2N/c1-4-11(3)10-17(5-2)14-8-6-7-13(16)12(14)9-15/h6-8,11H,4-5,9-10H2,1-3H3.
What are the key properties of 3-chloro-2-(chloromethyl)-N-ethyl-N-(2-methylbutyl)aniline?
3-chloro-2-(chloromethyl)-N-ethyl-N-(2-methylbutyl)aniline has a molecular weight of 274.23 g/mol, XLogP of 4.95, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(chloromethyl)-N-ethyl-N-(2-methylbutyl)aniline is sourced from PubChem (CID 79476970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).