2-[(3-bromocycloheptyl)methyl]-1-propylbenzimidazole

C18H25BrN2 — CID 79757622

IUPAC2-[(3-bromocycloheptyl)methyl]-1-propylbenzimidazole
SMILESCCCn1c(CC2CCCCC(Br)C2)nc2ccccc21
InChIInChI=1S/C18H25BrN2/c1-2-11-21-17-10-6-5-9-16(17)20-18(21)13-14-7-3-4-8-15(19)12-14/h5-6,9-10,14-15H,2-4,7-8,11-13H2,1H3
InChIKeyZVVPYMCEUFOMIG-UHFFFAOYSA-N
MW349.32 g/mol
LogP5.33
Rot. Bonds4

About 2-[(3-bromocycloheptyl)methyl]-1-propylbenzimidazole

2-[(3-bromocycloheptyl)methyl]-1-propylbenzimidazole (PubChem CID 79757622) has the molecular formula C18H25BrN2 and a molecular weight of 349.32 g/mol. Its IUPAC name is 2-[(3-bromocycloheptyl)methyl]-1-propylbenzimidazole.

Molecular Properties

Compound Name2-[(3-bromocycloheptyl)methyl]-1-propylbenzimidazole
PubChem CID79757622
Molecular FormulaC18H25BrN2
Molecular Weight349.32 g/mol
Exact Mass348.12
IUPAC Name2-[(3-bromocycloheptyl)methyl]-1-propylbenzimidazole
SMILESCCCn1c(CC2CCCCC(Br)C2)nc2ccccc21
InChIInChI=1S/C18H25BrN2/c1-2-11-21-17-10-6-5-9-16(17)20-18(21)13-14-7-3-4-8-15(19)12-14/h5-6,9-10,14-15H,2-4,7-8,11-13H2,1H3
InChIKeyZVVPYMCEUFOMIG-UHFFFAOYSA-N
XLogP5.33
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.32
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-[(1-propylbenzimidazol-2-yl)methyl]cyclopentan-1-ol
CID 79750412
1-cyclobutyl-3-(1-propylbenzimidazol-2-yl)propan-2-ol
CID 103170121
1-propyl-2-[(1-propylbenzimidazol-2-yl)methyl]benzimidazole
CID 102471082
3-[(1-ethylbenzimidazol-2-yl)methyl]cyclopentan-1-ol
CID 79750884
2-(2-piperidin-2-ylethyl)-1-propylbenzimidazole
CID 62218069
1-(2-methoxyethyl)-2-(piperidin-3-ylmethyl)benzimidazole
CID 62689788
1-propyl-2-[(1-propylbenzimidazol-2-yl)methoxymethyl]benzimidazole
CID 11302951
2-[(4-methylpiperidin-1-yl)methyl]-1-propylbenzimidazole
CID 6491176
1-cyclopropyl-2-(1-propylbenzimidazol-2-yl)ethanamine
CID 79754023
1-(3-bicyclo[3.1.0]hexanyl)-2-(1-propylbenzimidazol-2-yl)ethanol
CID 115818146
1-(6-bicyclo[3.1.0]hexanyl)-2-(1-propylbenzimidazol-2-yl)ethanol
CID 115818131
4-N-[(1-propylbenzimidazol-2-yl)methyl]cyclohexane-1,4-diamine
CID 62319804

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromocycloheptyl)methyl]-1-propylbenzimidazole?
The IUPAC name of 2-[(3-bromocycloheptyl)methyl]-1-propylbenzimidazole (CID 79757622) is 2-[(3-bromocycloheptyl)methyl]-1-propylbenzimidazole.
What is the SMILES notation for 2-[(3-bromocycloheptyl)methyl]-1-propylbenzimidazole?
The canonical SMILES for 2-[(3-bromocycloheptyl)methyl]-1-propylbenzimidazole is CCCn1c(CC2CCCCC(Br)C2)nc2ccccc21.
What is the InChIKey of 2-[(3-bromocycloheptyl)methyl]-1-propylbenzimidazole?
The InChIKey is ZVVPYMCEUFOMIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BrN2/c1-2-11-21-17-10-6-5-9-16(17)20-18(21)13-14-7-3-4-8-15(19)12-14/h5-6,9-10,14-15H,2-4,7-8,11-13H2,1H3.
What are the key properties of 2-[(3-bromocycloheptyl)methyl]-1-propylbenzimidazole?
2-[(3-bromocycloheptyl)methyl]-1-propylbenzimidazole has a molecular weight of 349.32 g/mol, XLogP of 5.33, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromocycloheptyl)methyl]-1-propylbenzimidazole is sourced from PubChem (CID 79757622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).