2-[4-(4-bromophenyl)-1,6-dimethyl-1,4-diazepan-2-yl]ethanol

C15H23BrN2O — CID 84608313

IUPAC2-[4-(4-bromophenyl)-1,6-dimethyl-1,4-diazepan-2-yl]ethanol
SMILESCC1CN(c2ccc(Br)cc2)CC(CCO)N(C)C1
InChIInChI=1S/C15H23BrN2O/c1-12-9-17(2)15(7-8-19)11-18(10-12)14-5-3-13(16)4-6-14/h3-6,12,15,19H,7-11H2,1-2H3
InChIKeyQPDWHVJSTYLZCK-UHFFFAOYSA-N
MW327.27 g/mol
LogP2.59
Rot. Bonds3

About 2-[4-(4-bromophenyl)-1,6-dimethyl-1,4-diazepan-2-yl]ethanol

2-[4-(4-bromophenyl)-1,6-dimethyl-1,4-diazepan-2-yl]ethanol (PubChem CID 84608313) has the molecular formula C15H23BrN2O and a molecular weight of 327.27 g/mol. Its IUPAC name is 2-[4-(4-bromophenyl)-1,6-dimethyl-1,4-diazepan-2-yl]ethanol.

Molecular Properties

Compound Name2-[4-(4-bromophenyl)-1,6-dimethyl-1,4-diazepan-2-yl]ethanol
PubChem CID84608313
Molecular FormulaC15H23BrN2O
Molecular Weight327.27 g/mol
Exact Mass326.10
IUPAC Name2-[4-(4-bromophenyl)-1,6-dimethyl-1,4-diazepan-2-yl]ethanol
SMILESCC1CN(c2ccc(Br)cc2)CC(CCO)N(C)C1
InChIInChI=1S/C15H23BrN2O/c1-12-9-17(2)15(7-8-19)11-18(10-12)14-5-3-13(16)4-6-14/h3-6,12,15,19H,7-11H2,1-2H3
InChIKeyQPDWHVJSTYLZCK-UHFFFAOYSA-N
XLogP2.59
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.27
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-bromophenyl)-1,6-dimethyl-1,4-diazepan-2-yl]ethanol?
The IUPAC name of 2-[4-(4-bromophenyl)-1,6-dimethyl-1,4-diazepan-2-yl]ethanol (CID 84608313) is 2-[4-(4-bromophenyl)-1,6-dimethyl-1,4-diazepan-2-yl]ethanol.
What is the SMILES notation for 2-[4-(4-bromophenyl)-1,6-dimethyl-1,4-diazepan-2-yl]ethanol?
The canonical SMILES for 2-[4-(4-bromophenyl)-1,6-dimethyl-1,4-diazepan-2-yl]ethanol is CC1CN(c2ccc(Br)cc2)CC(CCO)N(C)C1.
What is the InChIKey of 2-[4-(4-bromophenyl)-1,6-dimethyl-1,4-diazepan-2-yl]ethanol?
The InChIKey is QPDWHVJSTYLZCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN2O/c1-12-9-17(2)15(7-8-19)11-18(10-12)14-5-3-13(16)4-6-14/h3-6,12,15,19H,7-11H2,1-2H3.
What are the key properties of 2-[4-(4-bromophenyl)-1,6-dimethyl-1,4-diazepan-2-yl]ethanol?
2-[4-(4-bromophenyl)-1,6-dimethyl-1,4-diazepan-2-yl]ethanol has a molecular weight of 327.27 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-bromophenyl)-1,6-dimethyl-1,4-diazepan-2-yl]ethanol is sourced from PubChem (CID 84608313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).