3-chloro-N-(2-chloroethyl)-N,2-dimethylaniline

C10H13Cl2N — CID 82114001

IUPAC3-chloro-N-(2-chloroethyl)-N,2-dimethylaniline
SMILESCc1c(Cl)cccc1N(C)CCCl
InChIInChI=1S/C10H13Cl2N/c1-8-9(12)4-3-5-10(8)13(2)7-6-11/h3-5H,6-7H2,1-2H3
InChIKeySHNJUOHAVNPWDD-UHFFFAOYSA-N
MW218.13 g/mol
LogP3.32
Rot. Bonds3

About 3-chloro-N-(2-chloroethyl)-N,2-dimethylaniline

3-chloro-N-(2-chloroethyl)-N,2-dimethylaniline (PubChem CID 82114001) has the molecular formula C10H13Cl2N and a molecular weight of 218.13 g/mol. Its IUPAC name is 3-chloro-N-(2-chloroethyl)-N,2-dimethylaniline.

Molecular Properties

Compound Name3-chloro-N-(2-chloroethyl)-N,2-dimethylaniline
PubChem CID82114001
Molecular FormulaC10H13Cl2N
Molecular Weight218.13 g/mol
Exact Mass217.04
IUPAC Name3-chloro-N-(2-chloroethyl)-N,2-dimethylaniline
SMILESCc1c(Cl)cccc1N(C)CCCl
InChIInChI=1S/C10H13Cl2N/c1-8-9(12)4-3-5-10(8)13(2)7-6-11/h3-5H,6-7H2,1-2H3
InChIKeySHNJUOHAVNPWDD-UHFFFAOYSA-N
XLogP3.32
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.13
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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3-chloro-N-[(1-ethyl-4,5-dihydroimidazol-2-yl)methyl]-N,2-dimethylaniline;hydrochloride
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3-(3-chloro-N,2-dimethylanilino)butanenitrile
CID 82114706
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3-chloro-N-(4-methoxyphenyl)-N,2-dimethylaniline
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3-chloro-1-N-(2-methoxyethyl)-1-N-methylbenzene-1,2-diamine
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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(2-chloroethyl)-N,2-dimethylaniline?
The IUPAC name of 3-chloro-N-(2-chloroethyl)-N,2-dimethylaniline (CID 82114001) is 3-chloro-N-(2-chloroethyl)-N,2-dimethylaniline.
What is the SMILES notation for 3-chloro-N-(2-chloroethyl)-N,2-dimethylaniline?
The canonical SMILES for 3-chloro-N-(2-chloroethyl)-N,2-dimethylaniline is Cc1c(Cl)cccc1N(C)CCCl.
What is the InChIKey of 3-chloro-N-(2-chloroethyl)-N,2-dimethylaniline?
The InChIKey is SHNJUOHAVNPWDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13Cl2N/c1-8-9(12)4-3-5-10(8)13(2)7-6-11/h3-5H,6-7H2,1-2H3.
What are the key properties of 3-chloro-N-(2-chloroethyl)-N,2-dimethylaniline?
3-chloro-N-(2-chloroethyl)-N,2-dimethylaniline has a molecular weight of 218.13 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(2-chloroethyl)-N,2-dimethylaniline is sourced from PubChem (CID 82114001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).