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

C14H18ClN3 — CID 114531766

IUPAC2-(1-chloroethyl)-N-[2-(1-methylimidazol-2-yl)ethyl]aniline
SMILESCC(Cl)c1ccccc1NCCc1nccn1C
InChIInChI=1S/C14H18ClN3/c1-11(15)12-5-3-4-6-13(12)16-8-7-14-17-9-10-18(14)2/h3-6,9-11,16H,7-8H2,1-2H3
InChIKeyVRSOQRVEWXULCD-UHFFFAOYSA-N
MW263.77 g/mol
LogP3.37
Rot. Bonds5

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

2-(1-chloroethyl)-N-[2-(1-methylimidazol-2-yl)ethyl]aniline (PubChem CID 114531766) has the molecular formula C14H18ClN3 and a molecular weight of 263.77 g/mol. Its IUPAC name is 2-(1-chloroethyl)-N-[2-(1-methylimidazol-2-yl)ethyl]aniline.

Molecular Properties

Compound Name2-(1-chloroethyl)-N-[2-(1-methylimidazol-2-yl)ethyl]aniline
PubChem CID114531766
Molecular FormulaC14H18ClN3
Molecular Weight263.77 g/mol
Exact Mass263.12
IUPAC Name2-(1-chloroethyl)-N-[2-(1-methylimidazol-2-yl)ethyl]aniline
SMILESCC(Cl)c1ccccc1NCCc1nccn1C
InChIInChI=1S/C14H18ClN3/c1-11(15)12-5-3-4-6-13(12)16-8-7-14-17-9-10-18(14)2/h3-6,9-11,16H,7-8H2,1-2H3
InChIKeyVRSOQRVEWXULCD-UHFFFAOYSA-N
XLogP3.37
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.77
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,3-dimethyl-N-[2-(1-methylimidazol-2-yl)ethyl]aniline
CID 114527496
2-methyl-3-N-[2-(1-methylimidazol-2-yl)ethyl]benzene-1,3-diamine
CID 63061895
1-(2-ethoxyphenyl)-N-[2-(1-methylimidazol-2-yl)ethyl]ethanamine
CID 61215157
2,6-dimethyl-N-[2-(1-methylimidazol-2-yl)ethyl]aniline
CID 114527594
N-[2-(1-methylimidazol-2-yl)ethyl]-2,3-dihydro-1H-inden-2-amine
CID 61210136
2-amino-3-[2-(1-methylimidazol-2-yl)ethylamino]benzenesulfonamide
CID 115992604
2,6-difluoro-N-[2-(1-methylimidazol-2-yl)ethyl]aniline
CID 114527510
6-chloro-N-[2-(1-methylimidazol-2-yl)ethyl]pyridin-2-amine
CID 63587851
2,5-dichloro-4-methyl-N-[2-(1-methylimidazol-2-yl)ethyl]aniline
CID 114527755
3,4-dichloro-N-[2-(1-methylimidazol-2-yl)ethyl]aniline
CID 114527468
3-hydrazinyl-N-[2-(1-methylimidazol-2-yl)ethyl]-2-nitroaniline
CID 80908222
2-fluoro-5-methyl-N-[2-(1-methylimidazol-2-yl)ethyl]aniline
CID 114527506

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-N-[2-(1-methylimidazol-2-yl)ethyl]aniline?
The IUPAC name of 2-(1-chloroethyl)-N-[2-(1-methylimidazol-2-yl)ethyl]aniline (CID 114531766) is 2-(1-chloroethyl)-N-[2-(1-methylimidazol-2-yl)ethyl]aniline.
What is the SMILES notation for 2-(1-chloroethyl)-N-[2-(1-methylimidazol-2-yl)ethyl]aniline?
The canonical SMILES for 2-(1-chloroethyl)-N-[2-(1-methylimidazol-2-yl)ethyl]aniline is CC(Cl)c1ccccc1NCCc1nccn1C.
What is the InChIKey of 2-(1-chloroethyl)-N-[2-(1-methylimidazol-2-yl)ethyl]aniline?
The InChIKey is VRSOQRVEWXULCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3/c1-11(15)12-5-3-4-6-13(12)16-8-7-14-17-9-10-18(14)2/h3-6,9-11,16H,7-8H2,1-2H3.
What are the key properties of 2-(1-chloroethyl)-N-[2-(1-methylimidazol-2-yl)ethyl]aniline?
2-(1-chloroethyl)-N-[2-(1-methylimidazol-2-yl)ethyl]aniline has a molecular weight of 263.77 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-N-[2-(1-methylimidazol-2-yl)ethyl]aniline is sourced from PubChem (CID 114531766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).