6-bromo-2-(chloromethyl)-1-(1-piperidin-1-ylpropan-2-yl)benzimidazole

C16H21BrClN3 — CID 65346599

IUPAC6-bromo-2-(chloromethyl)-1-(1-piperidin-1-ylpropan-2-yl)benzimidazole
SMILESCC(CN1CCCCC1)n1c(CCl)nc2ccc(Br)cc21
InChIInChI=1S/C16H21BrClN3/c1-12(11-20-7-3-2-4-8-20)21-15-9-13(17)5-6-14(15)19-16(21)10-18/h5-6,9,12H,2-4,7-8,10-11H2,1H3
InChIKeyMDHSMZNWHBLXEY-UHFFFAOYSA-N
MW370.72 g/mol
LogP4.58
Rot. Bonds4

About 6-bromo-2-(chloromethyl)-1-(1-piperidin-1-ylpropan-2-yl)benzimidazole

6-bromo-2-(chloromethyl)-1-(1-piperidin-1-ylpropan-2-yl)benzimidazole (PubChem CID 65346599) has the molecular formula C16H21BrClN3 and a molecular weight of 370.72 g/mol. Its IUPAC name is 6-bromo-2-(chloromethyl)-1-(1-piperidin-1-ylpropan-2-yl)benzimidazole.

Molecular Properties

Compound Name6-bromo-2-(chloromethyl)-1-(1-piperidin-1-ylpropan-2-yl)benzimidazole
PubChem CID65346599
Molecular FormulaC16H21BrClN3
Molecular Weight370.72 g/mol
Exact Mass369.06
IUPAC Name6-bromo-2-(chloromethyl)-1-(1-piperidin-1-ylpropan-2-yl)benzimidazole
SMILESCC(CN1CCCCC1)n1c(CCl)nc2ccc(Br)cc21
InChIInChI=1S/C16H21BrClN3/c1-12(11-20-7-3-2-4-8-20)21-15-9-13(17)5-6-14(15)19-16(21)10-18/h5-6,9,12H,2-4,7-8,10-11H2,1H3
InChIKeyMDHSMZNWHBLXEY-UHFFFAOYSA-N
XLogP4.58
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.72
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-2-(chloromethyl)-1-(5-methylhexan-2-yl)benzimidazole
CID 65346159
3-[6-bromo-2-(chloromethyl)benzimidazol-1-yl]-N,N-dimethylbutan-1-amine
CID 65346458
6-bromo-2-(chloromethyl)-1-(2-methylpropyl)benzimidazole
CID 65345262
6-bromo-2-(chloromethyl)-1-(dicyclopropylmethyl)benzimidazole
CID 65346411
2-(chloromethyl)-5-methoxy-3-(1-pyrrolidin-1-ylpropan-2-yl)imidazo[4,5-b]pyridine
CID 115322835
2-[6-bromo-2-(chloromethyl)benzimidazol-1-yl]-N-methylpropanamide
CID 65346044
5-bromo-2-(chloromethyl)-1-(1-methoxypropan-2-yl)benzimidazole
CID 43660026
2-(chloromethyl)-1-(1-pyrrolidin-1-ylpropan-2-yl)benzimidazole-4-carbonitrile
CID 104719490
6-bromo-2-(chloromethyl)-1-(1-methylcyclopentyl)benzimidazole
CID 65346626
2-[6-bromo-2-(2-chloroethyl)benzimidazol-1-yl]-N,N-diethylpropan-1-amine
CID 65346330
3-[6-bromo-2-(2-chloroethyl)benzimidazol-1-yl]-N,N-dimethylbutan-1-amine
CID 65346460
6-bromo-2-(2-chloroethyl)-1-piperidin-1-ylbenzimidazole
CID 83018928

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-(chloromethyl)-1-(1-piperidin-1-ylpropan-2-yl)benzimidazole?
The IUPAC name of 6-bromo-2-(chloromethyl)-1-(1-piperidin-1-ylpropan-2-yl)benzimidazole (CID 65346599) is 6-bromo-2-(chloromethyl)-1-(1-piperidin-1-ylpropan-2-yl)benzimidazole.
What is the SMILES notation for 6-bromo-2-(chloromethyl)-1-(1-piperidin-1-ylpropan-2-yl)benzimidazole?
The canonical SMILES for 6-bromo-2-(chloromethyl)-1-(1-piperidin-1-ylpropan-2-yl)benzimidazole is CC(CN1CCCCC1)n1c(CCl)nc2ccc(Br)cc21.
What is the InChIKey of 6-bromo-2-(chloromethyl)-1-(1-piperidin-1-ylpropan-2-yl)benzimidazole?
The InChIKey is MDHSMZNWHBLXEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrClN3/c1-12(11-20-7-3-2-4-8-20)21-15-9-13(17)5-6-14(15)19-16(21)10-18/h5-6,9,12H,2-4,7-8,10-11H2,1H3.
What are the key properties of 6-bromo-2-(chloromethyl)-1-(1-piperidin-1-ylpropan-2-yl)benzimidazole?
6-bromo-2-(chloromethyl)-1-(1-piperidin-1-ylpropan-2-yl)benzimidazole has a molecular weight of 370.72 g/mol, XLogP of 4.58, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(chloromethyl)-1-(1-piperidin-1-ylpropan-2-yl)benzimidazole is sourced from PubChem (CID 65346599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).