3-bromo-N-ethyl-N-(1H-imidazol-5-ylmethyl)aniline;3-bromo-N-(1H-imidazol-5-ylmethyl)-N-methylaniline;3,4-difluoro-N-(1H-imidazol-5-ylmethyl)-N-methylaniline

C34H37Br2F2N9 — CID 162130757

IUPAC3-bromo-N-ethyl-N-(1H-imidazol-5-ylmethyl)aniline;3-bromo-N-(1H-imidazol-5-ylmethyl)-N-methylaniline;3,4-difluoro-N-(1H-imidazol-5-ylmethyl)-N-methylaniline
SMILESCCN(Cc1cnc[nH]1)c1cccc(Br)c1.CN(Cc1cnc[nH]1)c1ccc(F)c(F)c1.CN(Cc1cnc[nH]1)c1cccc(Br)c1
InChIInChI=1S/C12H14BrN3.C11H12BrN3.C11H11F2N3/c1-2-16(8-11-7-14-9-15-11)12-5-3-4-10(13)6-12;1-15(7-10-6-13-8-14-10)11-4-2-3-9(12)5-11;1-16(6-8-5-14-7-15-8)9-2-3-10(12)11(13)4-9/h3-7,9H,2,8H2,1H3,(H,14,15);2-6,8H,7H2,1H3,(H,13,14);2-5,7H,6H2,1H3,(H,14,15)
InChIKeyZIQALYCHOVKFKZ-UHFFFAOYSA-N
MW769.54 g/mol
LogP8.33
Rot. Bonds10

About 3-bromo-N-ethyl-N-(1H-imidazol-5-ylmethyl)aniline;3-bromo-N-(1H-imidazol-5-ylmethyl)-N-methylaniline;3,4-difluoro-N-(1H-imidazol-5-ylmethyl)-N-methylaniline

3-bromo-N-ethyl-N-(1H-imidazol-5-ylmethyl)aniline;3-bromo-N-(1H-imidazol-5-ylmethyl)-N-methylaniline;3,4-difluoro-N-(1H-imidazol-5-ylmethyl)-N-methylaniline (PubChem CID 162130757) has the molecular formula C34H37Br2F2N9 and a molecular weight of 769.54 g/mol. Its IUPAC name is 3-bromo-N-ethyl-N-(1H-imidazol-5-ylmethyl)aniline;3-bromo-N-(1H-imidazol-5-ylmethyl)-N-methylaniline;3,4-difluoro-N-(1H-imidazol-5-ylmethyl)-N-methylaniline.

Molecular Properties

Compound Name3-bromo-N-ethyl-N-(1H-imidazol-5-ylmethyl)aniline;3-bromo-N-(1H-imidazol-5-ylmethyl)-N-methylaniline;3,4-difluoro-N-(1H-imidazol-5-ylmethyl)-N-methylaniline
PubChem CID162130757
Molecular FormulaC34H37Br2F2N9
Molecular Weight769.54 g/mol
Exact Mass767.15
IUPAC Name3-bromo-N-ethyl-N-(1H-imidazol-5-ylmethyl)aniline;3-bromo-N-(1H-imidazol-5-ylmethyl)-N-methylaniline;3,4-difluoro-N-(1H-imidazol-5-ylmethyl)-N-methylaniline
SMILESCCN(Cc1cnc[nH]1)c1cccc(Br)c1.CN(Cc1cnc[nH]1)c1ccc(F)c(F)c1.CN(Cc1cnc[nH]1)c1cccc(Br)c1
InChIInChI=1S/C12H14BrN3.C11H12BrN3.C11H11F2N3/c1-2-16(8-11-7-14-9-15-11)12-5-3-4-10(13)6-12;1-15(7-10-6-13-8-14-10)11-4-2-3-9(12)5-11;1-16(6-8-5-14-7-15-8)9-2-3-10(12)11(13)4-9/h3-7,9H,2,8H2,1H3,(H,14,15);2-6,8H,7H2,1H3,(H,13,14);2-5,7H,6H2,1H3,(H,14,15)
InChIKeyZIQALYCHOVKFKZ-UHFFFAOYSA-N
XLogP8.33
TPSA95.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.54
LogP ≤ 58.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-ethyl-N-(1H-imidazol-5-ylmethyl)aniline;3-bromo-N-(1H-imidazol-5-ylmethyl)-N-methylaniline;3,4-difluoro-N-(1H-imidazol-5-ylmethyl)-N-methylaniline?
The IUPAC name of 3-bromo-N-ethyl-N-(1H-imidazol-5-ylmethyl)aniline;3-bromo-N-(1H-imidazol-5-ylmethyl)-N-methylaniline;3,4-difluoro-N-(1H-imidazol-5-ylmethyl)-N-methylaniline (CID 162130757) is 3-bromo-N-ethyl-N-(1H-imidazol-5-ylmethyl)aniline;3-bromo-N-(1H-imidazol-5-ylmethyl)-N-methylaniline;3,4-difluoro-N-(1H-imidazol-5-ylmethyl)-N-methylaniline.
What is the SMILES notation for 3-bromo-N-ethyl-N-(1H-imidazol-5-ylmethyl)aniline;3-bromo-N-(1H-imidazol-5-ylmethyl)-N-methylaniline;3,4-difluoro-N-(1H-imidazol-5-ylmethyl)-N-methylaniline?
The canonical SMILES for 3-bromo-N-ethyl-N-(1H-imidazol-5-ylmethyl)aniline;3-bromo-N-(1H-imidazol-5-ylmethyl)-N-methylaniline;3,4-difluoro-N-(1H-imidazol-5-ylmethyl)-N-methylaniline is CCN(Cc1cnc[nH]1)c1cccc(Br)c1.CN(Cc1cnc[nH]1)c1ccc(F)c(F)c1.CN(Cc1cnc[nH]1)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-ethyl-N-(1H-imidazol-5-ylmethyl)aniline;3-bromo-N-(1H-imidazol-5-ylmethyl)-N-methylaniline;3,4-difluoro-N-(1H-imidazol-5-ylmethyl)-N-methylaniline?
The InChIKey is ZIQALYCHOVKFKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3.C11H12BrN3.C11H11F2N3/c1-2-16(8-11-7-14-9-15-11)12-5-3-4-10(13)6-12;1-15(7-10-6-13-8-14-10)11-4-2-3-9(12)5-11;1-16(6-8-5-14-7-15-8)9-2-3-10(12)11(13)4-9/h3-7,9H,2,8H2,1H3,(H,14,15);2-6,8H,7H2,1H3,(H,13,14);2-5,7H,6H2,1H3,(H,14,15).
What are the key properties of 3-bromo-N-ethyl-N-(1H-imidazol-5-ylmethyl)aniline;3-bromo-N-(1H-imidazol-5-ylmethyl)-N-methylaniline;3,4-difluoro-N-(1H-imidazol-5-ylmethyl)-N-methylaniline?
3-bromo-N-ethyl-N-(1H-imidazol-5-ylmethyl)aniline;3-bromo-N-(1H-imidazol-5-ylmethyl)-N-methylaniline;3,4-difluoro-N-(1H-imidazol-5-ylmethyl)-N-methylaniline has a molecular weight of 769.54 g/mol, XLogP of 8.33, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-ethyl-N-(1H-imidazol-5-ylmethyl)aniline;3-bromo-N-(1H-imidazol-5-ylmethyl)-N-methylaniline;3,4-difluoro-N-(1H-imidazol-5-ylmethyl)-N-methylaniline is sourced from PubChem (CID 162130757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).