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

C13H16BrN3 — CID 24948081

IUPAC3-bromo-N-(1H-imidazol-5-ylmethyl)-N-propan-2-ylaniline
SMILESCC(C)N(Cc1cnc[nH]1)c1cccc(Br)c1
InChIInChI=1S/C13H16BrN3/c1-10(2)17(8-12-7-15-9-16-12)13-5-3-4-11(14)6-13/h3-7,9-10H,8H2,1-2H3,(H,15,16)
InChIKeyMVKUGSVBPFEFIC-UHFFFAOYSA-N
MW294.20 g/mol
LogP3.59
Rot. Bonds4

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

3-bromo-N-(1H-imidazol-5-ylmethyl)-N-propan-2-ylaniline (PubChem CID 24948081) has the molecular formula C13H16BrN3 and a molecular weight of 294.20 g/mol. Its IUPAC name is 3-bromo-N-(1H-imidazol-5-ylmethyl)-N-propan-2-ylaniline.

Molecular Properties

Compound Name3-bromo-N-(1H-imidazol-5-ylmethyl)-N-propan-2-ylaniline
PubChem CID24948081
Molecular FormulaC13H16BrN3
Molecular Weight294.20 g/mol
Exact Mass293.05
IUPAC Name3-bromo-N-(1H-imidazol-5-ylmethyl)-N-propan-2-ylaniline
SMILESCC(C)N(Cc1cnc[nH]1)c1cccc(Br)c1
InChIInChI=1S/C13H16BrN3/c1-10(2)17(8-12-7-15-9-16-12)13-5-3-4-11(14)6-13/h3-7,9-10H,8H2,1-2H3,(H,15,16)
InChIKeyMVKUGSVBPFEFIC-UHFFFAOYSA-N
XLogP3.59
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.20
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-Bromophenyl)histamine
CID 23786499
(2-Bromo-phenyl)-(1H-imidazol-2-yl)-amine
CID 10490084
N-(1H-imidazol-4-ylmethyl)aniline
CID 13178307
4-(2-(Phenylamino)ethyl)-1H-imidazole
CID 46222042
1-(3-bromophenyl)-3-[(5-methyl-1H-imidazol-4-yl)methyl]imidazolidin-2-one
CID 10806692
4-(2-(4-Methylphenylamino)ethyl)-1H-imidazole
CID 46222043
4-((1H-Imidazol-4-yl)methyl)-1-phenylpiperidine
CID 49799252
2-[2-(3-bromophenyl)-1H-imidazol-5-yl]-N-methylethanamine
CID 44320686
2-[2-(3-bromophenyl)-1H-imidazol-5-yl]-N,N-dimethylethanamine
CID 44320707
1-[4-(1H-imidazol-5-yl)butyl]-3-phenylthiourea
CID 10221184
1-[3-(1H-imidazol-5-yl)propyl]-3-phenylthiourea
CID 11777401
N-(1H-imidazol-5-ylmethyl)-2-methylaniline
CID 13178306

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(1H-imidazol-5-ylmethyl)-N-propan-2-ylaniline?
The IUPAC name of 3-bromo-N-(1H-imidazol-5-ylmethyl)-N-propan-2-ylaniline (CID 24948081) is 3-bromo-N-(1H-imidazol-5-ylmethyl)-N-propan-2-ylaniline.
What is the SMILES notation for 3-bromo-N-(1H-imidazol-5-ylmethyl)-N-propan-2-ylaniline?
The canonical SMILES for 3-bromo-N-(1H-imidazol-5-ylmethyl)-N-propan-2-ylaniline is CC(C)N(Cc1cnc[nH]1)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-(1H-imidazol-5-ylmethyl)-N-propan-2-ylaniline?
The InChIKey is MVKUGSVBPFEFIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3/c1-10(2)17(8-12-7-15-9-16-12)13-5-3-4-11(14)6-13/h3-7,9-10H,8H2,1-2H3,(H,15,16).
What are the key properties of 3-bromo-N-(1H-imidazol-5-ylmethyl)-N-propan-2-ylaniline?
3-bromo-N-(1H-imidazol-5-ylmethyl)-N-propan-2-ylaniline has a molecular weight of 294.20 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(1H-imidazol-5-ylmethyl)-N-propan-2-ylaniline is sourced from PubChem (CID 24948081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).