1-[(5-bromo-1H-imidazol-2-yl)methyl]azepane

C10H16BrN3 — CID 117187157

IUPAC1-[(5-bromo-1H-imidazol-2-yl)methyl]azepane
SMILESBrc1cnc(CN2CCCCCC2)[nH]1
InChIInChI=1S/C10H16BrN3/c11-9-7-12-10(13-9)8-14-5-3-1-2-4-6-14/h7H,1-6,8H2,(H,12,13)
InChIKeyDCLZLJJIOGXDQH-UHFFFAOYSA-N
MW258.16 g/mol
LogP2.55
Rot. Bonds2

About 1-[(5-bromo-1H-imidazol-2-yl)methyl]azepane

1-[(5-bromo-1H-imidazol-2-yl)methyl]azepane (PubChem CID 117187157) has the molecular formula C10H16BrN3 and a molecular weight of 258.16 g/mol. Its IUPAC name is 1-[(5-bromo-1H-imidazol-2-yl)methyl]azepane.

Molecular Properties

Compound Name1-[(5-bromo-1H-imidazol-2-yl)methyl]azepane
PubChem CID117187157
Molecular FormulaC10H16BrN3
Molecular Weight258.16 g/mol
Exact Mass257.05
IUPAC Name1-[(5-bromo-1H-imidazol-2-yl)methyl]azepane
SMILESBrc1cnc(CN2CCCCCC2)[nH]1
InChIInChI=1S/C10H16BrN3/c11-9-7-12-10(13-9)8-14-5-3-1-2-4-6-14/h7H,1-6,8H2,(H,12,13)
InChIKeyDCLZLJJIOGXDQH-UHFFFAOYSA-N
XLogP2.55
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.16
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

6-bromo-2-(piperidin-1-ylmethyl)-1H-imidazo[4,5-b]pyridine
CID 56793487
2-bromo-5-(piperidin-1-ylmethyl)-1,3-oxazole
CID 117192193
ethane;1-(1H-imidazol-2-ylmethyl)piperidine
CID 145119254
5-(azepan-1-ylmethyl)-1,3-oxazol-2-amine
CID 117192196
(Z)-but-2-enedioic acid;5-cyclohexyl-2-(piperidin-1-ylmethyl)-1H-pyrimidin-6-one
CID 16640305
2-[(4-methylpiperazin-1-yl)methyl]-1H-imidazole-5-carboxylic acid
CID 117187185
9-[(5-methyl-1H-imidazol-2-yl)methyl]-3,9-diazaspiro[5.6]dodecane
CID 77096135
5-(azepan-1-ylmethyl)-1H-imidazole-2-carboxylic acid
CID 117191656
5-(piperidin-1-ylmethyl)-1H-imidazole-2-carboxylic acid
CID 117191654
5-bromo-2-fluoro-3-(piperidin-1-ylmethyl)pyridine
CID 146171639
1-[(5-bromo-3-pyridinyl)methyl]azocane
CID 115580857
5-(piperidin-1-ylmethyl)-1-propan-2-ylimidazol-2-amine
CID 117192935

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-1H-imidazol-2-yl)methyl]azepane?
The IUPAC name of 1-[(5-bromo-1H-imidazol-2-yl)methyl]azepane (CID 117187157) is 1-[(5-bromo-1H-imidazol-2-yl)methyl]azepane.
What is the SMILES notation for 1-[(5-bromo-1H-imidazol-2-yl)methyl]azepane?
The canonical SMILES for 1-[(5-bromo-1H-imidazol-2-yl)methyl]azepane is Brc1cnc(CN2CCCCCC2)[nH]1.
What is the InChIKey of 1-[(5-bromo-1H-imidazol-2-yl)methyl]azepane?
The InChIKey is DCLZLJJIOGXDQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16BrN3/c11-9-7-12-10(13-9)8-14-5-3-1-2-4-6-14/h7H,1-6,8H2,(H,12,13).
What are the key properties of 1-[(5-bromo-1H-imidazol-2-yl)methyl]azepane?
1-[(5-bromo-1H-imidazol-2-yl)methyl]azepane has a molecular weight of 258.16 g/mol, XLogP of 2.55, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-1H-imidazol-2-yl)methyl]azepane is sourced from PubChem (CID 117187157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).