4-(2-chloroethyl)-N-[2-(2-methylimidazol-1-yl)ethyl]aniline

C14H18ClN3 — CID 65025844

IUPAC4-(2-chloroethyl)-N-[2-(2-methylimidazol-1-yl)ethyl]aniline
SMILESCc1nccn1CCNc1ccc(CCCl)cc1
InChIInChI=1S/C14H18ClN3/c1-12-16-8-10-18(12)11-9-17-14-4-2-13(3-5-14)6-7-15/h2-5,8,10,17H,6-7,9,11H2,1H3
InChIKeyCWEJXCUEQDTMIX-UHFFFAOYSA-N
MW263.77 g/mol
LogP3.08
Rot. Bonds6

About 4-(2-chloroethyl)-N-[2-(2-methylimidazol-1-yl)ethyl]aniline

4-(2-chloroethyl)-N-[2-(2-methylimidazol-1-yl)ethyl]aniline (PubChem CID 65025844) has the molecular formula C14H18ClN3 and a molecular weight of 263.77 g/mol. Its IUPAC name is 4-(2-chloroethyl)-N-[2-(2-methylimidazol-1-yl)ethyl]aniline.

Molecular Properties

Compound Name4-(2-chloroethyl)-N-[2-(2-methylimidazol-1-yl)ethyl]aniline
PubChem CID65025844
Molecular FormulaC14H18ClN3
Molecular Weight263.77 g/mol
Exact Mass263.12
IUPAC Name4-(2-chloroethyl)-N-[2-(2-methylimidazol-1-yl)ethyl]aniline
SMILESCc1nccn1CCNc1ccc(CCCl)cc1
InChIInChI=1S/C14H18ClN3/c1-12-16-8-10-18(12)11-9-17-14-4-2-13(3-5-14)6-7-15/h2-5,8,10,17H,6-7,9,11H2,1H3
InChIKeyCWEJXCUEQDTMIX-UHFFFAOYSA-N
XLogP3.08
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.77
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(2-chloroethyl)-N-[2-(2-methylimidazol-1-yl)ethyl]aniline?
The IUPAC name of 4-(2-chloroethyl)-N-[2-(2-methylimidazol-1-yl)ethyl]aniline (CID 65025844) is 4-(2-chloroethyl)-N-[2-(2-methylimidazol-1-yl)ethyl]aniline.
What is the SMILES notation for 4-(2-chloroethyl)-N-[2-(2-methylimidazol-1-yl)ethyl]aniline?
The canonical SMILES for 4-(2-chloroethyl)-N-[2-(2-methylimidazol-1-yl)ethyl]aniline is Cc1nccn1CCNc1ccc(CCCl)cc1.
What is the InChIKey of 4-(2-chloroethyl)-N-[2-(2-methylimidazol-1-yl)ethyl]aniline?
The InChIKey is CWEJXCUEQDTMIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3/c1-12-16-8-10-18(12)11-9-17-14-4-2-13(3-5-14)6-7-15/h2-5,8,10,17H,6-7,9,11H2,1H3.
What are the key properties of 4-(2-chloroethyl)-N-[2-(2-methylimidazol-1-yl)ethyl]aniline?
4-(2-chloroethyl)-N-[2-(2-methylimidazol-1-yl)ethyl]aniline has a molecular weight of 263.77 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloroethyl)-N-[2-(2-methylimidazol-1-yl)ethyl]aniline is sourced from PubChem (CID 65025844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).