4-bromo-3-chloro-N-(1H-imidazol-5-ylmethyl)-N-propan-2-ylaniline

C13H15BrClN3 — CID 24948466

IUPAC4-bromo-3-chloro-N-(1H-imidazol-5-ylmethyl)-N-propan-2-ylaniline
SMILESCC(C)N(Cc1cnc[nH]1)c1ccc(Br)c(Cl)c1
InChIInChI=1S/C13H15BrClN3/c1-9(2)18(7-10-6-16-8-17-10)11-3-4-12(14)13(15)5-11/h3-6,8-9H,7H2,1-2H3,(H,16,17)
InChIKeyVHUDXTLJCMZVIG-UHFFFAOYSA-N
MW328.64 g/mol
LogP4.24
Rot. Bonds4

About 4-bromo-3-chloro-N-(1H-imidazol-5-ylmethyl)-N-propan-2-ylaniline

4-bromo-3-chloro-N-(1H-imidazol-5-ylmethyl)-N-propan-2-ylaniline (PubChem CID 24948466) has the molecular formula C13H15BrClN3 and a molecular weight of 328.64 g/mol. Its IUPAC name is 4-bromo-3-chloro-N-(1H-imidazol-5-ylmethyl)-N-propan-2-ylaniline.

Molecular Properties

Compound Name4-bromo-3-chloro-N-(1H-imidazol-5-ylmethyl)-N-propan-2-ylaniline
PubChem CID24948466
Molecular FormulaC13H15BrClN3
Molecular Weight328.64 g/mol
Exact Mass327.01
IUPAC Name4-bromo-3-chloro-N-(1H-imidazol-5-ylmethyl)-N-propan-2-ylaniline
SMILESCC(C)N(Cc1cnc[nH]1)c1ccc(Br)c(Cl)c1
InChIInChI=1S/C13H15BrClN3/c1-9(2)18(7-10-6-16-8-17-10)11-3-4-12(14)13(15)5-11/h3-6,8-9H,7H2,1-2H3,(H,16,17)
InChIKeyVHUDXTLJCMZVIG-UHFFFAOYSA-N
XLogP4.24
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.64
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-chloro-N-(1H-imidazol-5-ylmethyl)-N-propan-2-ylaniline?
The IUPAC name of 4-bromo-3-chloro-N-(1H-imidazol-5-ylmethyl)-N-propan-2-ylaniline (CID 24948466) is 4-bromo-3-chloro-N-(1H-imidazol-5-ylmethyl)-N-propan-2-ylaniline.
What is the SMILES notation for 4-bromo-3-chloro-N-(1H-imidazol-5-ylmethyl)-N-propan-2-ylaniline?
The canonical SMILES for 4-bromo-3-chloro-N-(1H-imidazol-5-ylmethyl)-N-propan-2-ylaniline is CC(C)N(Cc1cnc[nH]1)c1ccc(Br)c(Cl)c1.
What is the InChIKey of 4-bromo-3-chloro-N-(1H-imidazol-5-ylmethyl)-N-propan-2-ylaniline?
The InChIKey is VHUDXTLJCMZVIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrClN3/c1-9(2)18(7-10-6-16-8-17-10)11-3-4-12(14)13(15)5-11/h3-6,8-9H,7H2,1-2H3,(H,16,17).
What are the key properties of 4-bromo-3-chloro-N-(1H-imidazol-5-ylmethyl)-N-propan-2-ylaniline?
4-bromo-3-chloro-N-(1H-imidazol-5-ylmethyl)-N-propan-2-ylaniline has a molecular weight of 328.64 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-chloro-N-(1H-imidazol-5-ylmethyl)-N-propan-2-ylaniline is sourced from PubChem (CID 24948466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).