3-chloro-N-(1H-imidazol-2-ylmethyl)-N-propan-2-ylaniline

C13H16ClN3 — CID 24894367

IUPAC3-chloro-N-(1H-imidazol-2-ylmethyl)-N-propan-2-ylaniline
SMILESCC(C)N(Cc1ncc[nH]1)c1cccc(Cl)c1
InChIInChI=1S/C13H16ClN3/c1-10(2)17(9-13-15-6-7-16-13)12-5-3-4-11(14)8-12/h3-8,10H,9H2,1-2H3,(H,15,16)
InChIKeyQGZAJIFGXCMZIC-UHFFFAOYSA-N
MW249.75 g/mol
LogP3.48
Rot. Bonds4

About 3-chloro-N-(1H-imidazol-2-ylmethyl)-N-propan-2-ylaniline

3-chloro-N-(1H-imidazol-2-ylmethyl)-N-propan-2-ylaniline (PubChem CID 24894367) has the molecular formula C13H16ClN3 and a molecular weight of 249.75 g/mol. Its IUPAC name is 3-chloro-N-(1H-imidazol-2-ylmethyl)-N-propan-2-ylaniline.

Molecular Properties

Compound Name3-chloro-N-(1H-imidazol-2-ylmethyl)-N-propan-2-ylaniline
PubChem CID24894367
Molecular FormulaC13H16ClN3
Molecular Weight249.75 g/mol
Exact Mass249.10
IUPAC Name3-chloro-N-(1H-imidazol-2-ylmethyl)-N-propan-2-ylaniline
SMILESCC(C)N(Cc1ncc[nH]1)c1cccc(Cl)c1
InChIInChI=1S/C13H16ClN3/c1-10(2)17(9-13-15-6-7-16-13)12-5-3-4-11(14)8-12/h3-8,10H,9H2,1-2H3,(H,15,16)
InChIKeyQGZAJIFGXCMZIC-UHFFFAOYSA-N
XLogP3.48
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.75
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(1H-imidazol-2-ylmethyl)-N-propan-2-ylaniline?
The IUPAC name of 3-chloro-N-(1H-imidazol-2-ylmethyl)-N-propan-2-ylaniline (CID 24894367) is 3-chloro-N-(1H-imidazol-2-ylmethyl)-N-propan-2-ylaniline.
What is the SMILES notation for 3-chloro-N-(1H-imidazol-2-ylmethyl)-N-propan-2-ylaniline?
The canonical SMILES for 3-chloro-N-(1H-imidazol-2-ylmethyl)-N-propan-2-ylaniline is CC(C)N(Cc1ncc[nH]1)c1cccc(Cl)c1.
What is the InChIKey of 3-chloro-N-(1H-imidazol-2-ylmethyl)-N-propan-2-ylaniline?
The InChIKey is QGZAJIFGXCMZIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3/c1-10(2)17(9-13-15-6-7-16-13)12-5-3-4-11(14)8-12/h3-8,10H,9H2,1-2H3,(H,15,16).
What are the key properties of 3-chloro-N-(1H-imidazol-2-ylmethyl)-N-propan-2-ylaniline?
3-chloro-N-(1H-imidazol-2-ylmethyl)-N-propan-2-ylaniline has a molecular weight of 249.75 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(1H-imidazol-2-ylmethyl)-N-propan-2-ylaniline is sourced from PubChem (CID 24894367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).