3,5-dichloro-N-ethyl-N-(1H-imidazol-5-ylmethyl)aniline

C12H13Cl2N3 — CID 24948272

IUPAC3,5-dichloro-N-ethyl-N-(1H-imidazol-5-ylmethyl)aniline
SMILESCCN(Cc1cnc[nH]1)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C12H13Cl2N3/c1-2-17(7-11-6-15-8-16-11)12-4-9(13)3-10(14)5-12/h3-6,8H,2,7H2,1H3,(H,15,16)
InChIKeyMSQPFRGGFFOPHL-UHFFFAOYSA-N
MW270.16 g/mol
LogP3.74
Rot. Bonds4

About 3,5-dichloro-N-ethyl-N-(1H-imidazol-5-ylmethyl)aniline

3,5-dichloro-N-ethyl-N-(1H-imidazol-5-ylmethyl)aniline (PubChem CID 24948272) has the molecular formula C12H13Cl2N3 and a molecular weight of 270.16 g/mol. Its IUPAC name is 3,5-dichloro-N-ethyl-N-(1H-imidazol-5-ylmethyl)aniline.

Molecular Properties

Compound Name3,5-dichloro-N-ethyl-N-(1H-imidazol-5-ylmethyl)aniline
PubChem CID24948272
Molecular FormulaC12H13Cl2N3
Molecular Weight270.16 g/mol
Exact Mass269.05
IUPAC Name3,5-dichloro-N-ethyl-N-(1H-imidazol-5-ylmethyl)aniline
SMILESCCN(Cc1cnc[nH]1)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C12H13Cl2N3/c1-2-17(7-11-6-15-8-16-11)12-4-9(13)3-10(14)5-12/h3-6,8H,2,7H2,1H3,(H,15,16)
InChIKeyMSQPFRGGFFOPHL-UHFFFAOYSA-N
XLogP3.74
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.16
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-ethyl-N-(1H-imidazol-5-ylmethyl)aniline?
The IUPAC name of 3,5-dichloro-N-ethyl-N-(1H-imidazol-5-ylmethyl)aniline (CID 24948272) is 3,5-dichloro-N-ethyl-N-(1H-imidazol-5-ylmethyl)aniline.
What is the SMILES notation for 3,5-dichloro-N-ethyl-N-(1H-imidazol-5-ylmethyl)aniline?
The canonical SMILES for 3,5-dichloro-N-ethyl-N-(1H-imidazol-5-ylmethyl)aniline is CCN(Cc1cnc[nH]1)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 3,5-dichloro-N-ethyl-N-(1H-imidazol-5-ylmethyl)aniline?
The InChIKey is MSQPFRGGFFOPHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2N3/c1-2-17(7-11-6-15-8-16-11)12-4-9(13)3-10(14)5-12/h3-6,8H,2,7H2,1H3,(H,15,16).
What are the key properties of 3,5-dichloro-N-ethyl-N-(1H-imidazol-5-ylmethyl)aniline?
3,5-dichloro-N-ethyl-N-(1H-imidazol-5-ylmethyl)aniline has a molecular weight of 270.16 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-N-ethyl-N-(1H-imidazol-5-ylmethyl)aniline is sourced from PubChem (CID 24948272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).