2,6-bis(chloromethyl)aniline

C8H9Cl2N — CID 23281525

IUPAC2,6-bis(chloromethyl)aniline
SMILESNc1c(CCl)cccc1CCl
InChIInChI=1S/C8H9Cl2N/c9-4-6-2-1-3-7(5-10)8(6)11/h1-3H,4-5,11H2
InChIKeyGCWRKIBMJTWRCL-UHFFFAOYSA-N
MW190.07 g/mol
LogP2.75
Rot. Bonds2

About 2,6-bis(chloromethyl)aniline

2,6-bis(chloromethyl)aniline (PubChem CID 23281525) has the molecular formula C8H9Cl2N and a molecular weight of 190.07 g/mol. Its IUPAC name is 2,6-bis(chloromethyl)aniline.

Molecular Properties

Compound Name2,6-bis(chloromethyl)aniline
PubChem CID23281525
Molecular FormulaC8H9Cl2N
Molecular Weight190.07 g/mol
Exact Mass189.01
IUPAC Name2,6-bis(chloromethyl)aniline
SMILESNc1c(CCl)cccc1CCl
InChIInChI=1S/C8H9Cl2N/c9-4-6-2-1-3-7(5-10)8(6)11/h1-3H,4-5,11H2
InChIKeyGCWRKIBMJTWRCL-UHFFFAOYSA-N
XLogP2.75
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.07
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(chloromethyl)-6-ethylaniline;hydrochloride
CID 13350301
2-amino-3-(chloromethyl)benzenesulfonamide
CID 21483537
2,6-diethylaniline;propane
CID 174429495
2,6-diethylaniline;iron(2+)
CID 175873065
2,6-bis(chloromethyl)benzenesulfonamide
CID 91382266
CID 88723030
CID 88723030
7-(chloromethyl)-1,3-benzoxazol-2-amine
CID 119016516
2-[2-amino-3-(2-amino-2-oxoethyl)phenyl]acetamide
CID 139707024
[2-(chloromethyl)-6-ethylphenyl]hydrazine
CID 131028347
1-(chloromethyl)-2-ethylbenzene
CID 524243
1-(chloromethyl)-2-methylbenzene
CID 11093
2-(chloromethyl)-6-sulfanylphenol
CID 141345066

Frequently Asked Questions

What is the IUPAC name of 2,6-bis(chloromethyl)aniline?
The IUPAC name of 2,6-bis(chloromethyl)aniline (CID 23281525) is 2,6-bis(chloromethyl)aniline.
What is the SMILES notation for 2,6-bis(chloromethyl)aniline?
The canonical SMILES for 2,6-bis(chloromethyl)aniline is Nc1c(CCl)cccc1CCl.
What is the InChIKey of 2,6-bis(chloromethyl)aniline?
The InChIKey is GCWRKIBMJTWRCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9Cl2N/c9-4-6-2-1-3-7(5-10)8(6)11/h1-3H,4-5,11H2.
What are the key properties of 2,6-bis(chloromethyl)aniline?
2,6-bis(chloromethyl)aniline has a molecular weight of 190.07 g/mol, XLogP of 2.75, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(chloromethyl)aniline is sourced from PubChem (CID 23281525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).