2-[4-(4-bromophenyl)-1,5-dimethyl-1,4-diazepan-2-yl]ethanol

C15H23BrN2O — CID 84608271

IUPAC2-[4-(4-bromophenyl)-1,5-dimethyl-1,4-diazepan-2-yl]ethanol
SMILESCC1CCN(C)C(CCO)CN1c1ccc(Br)cc1
InChIInChI=1S/C15H23BrN2O/c1-12-7-9-17(2)15(8-10-19)11-18(12)14-5-3-13(16)4-6-14/h3-6,12,15,19H,7-11H2,1-2H3
InChIKeyKOCFXGQJHTUOIJ-UHFFFAOYSA-N
MW327.27 g/mol
LogP2.73
Rot. Bonds3

About 2-[4-(4-bromophenyl)-1,5-dimethyl-1,4-diazepan-2-yl]ethanol

2-[4-(4-bromophenyl)-1,5-dimethyl-1,4-diazepan-2-yl]ethanol (PubChem CID 84608271) has the molecular formula C15H23BrN2O and a molecular weight of 327.27 g/mol. Its IUPAC name is 2-[4-(4-bromophenyl)-1,5-dimethyl-1,4-diazepan-2-yl]ethanol.

Molecular Properties

Compound Name2-[4-(4-bromophenyl)-1,5-dimethyl-1,4-diazepan-2-yl]ethanol
PubChem CID84608271
Molecular FormulaC15H23BrN2O
Molecular Weight327.27 g/mol
Exact Mass326.10
IUPAC Name2-[4-(4-bromophenyl)-1,5-dimethyl-1,4-diazepan-2-yl]ethanol
SMILESCC1CCN(C)C(CCO)CN1c1ccc(Br)cc1
InChIInChI=1S/C15H23BrN2O/c1-12-7-9-17(2)15(8-10-19)11-18(12)14-5-3-13(16)4-6-14/h3-6,12,15,19H,7-11H2,1-2H3
InChIKeyKOCFXGQJHTUOIJ-UHFFFAOYSA-N
XLogP2.73
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 ≤ 52.73
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)-1,5-dimethyl-1,4-diazepan-2-yl]ethanol?
The IUPAC name of 2-[4-(4-bromophenyl)-1,5-dimethyl-1,4-diazepan-2-yl]ethanol (CID 84608271) is 2-[4-(4-bromophenyl)-1,5-dimethyl-1,4-diazepan-2-yl]ethanol.
What is the SMILES notation for 2-[4-(4-bromophenyl)-1,5-dimethyl-1,4-diazepan-2-yl]ethanol?
The canonical SMILES for 2-[4-(4-bromophenyl)-1,5-dimethyl-1,4-diazepan-2-yl]ethanol is CC1CCN(C)C(CCO)CN1c1ccc(Br)cc1.
What is the InChIKey of 2-[4-(4-bromophenyl)-1,5-dimethyl-1,4-diazepan-2-yl]ethanol?
The InChIKey is KOCFXGQJHTUOIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN2O/c1-12-7-9-17(2)15(8-10-19)11-18(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)-1,5-dimethyl-1,4-diazepan-2-yl]ethanol?
2-[4-(4-bromophenyl)-1,5-dimethyl-1,4-diazepan-2-yl]ethanol has a molecular weight of 327.27 g/mol, XLogP of 2.73, 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)-1,5-dimethyl-1,4-diazepan-2-yl]ethanol is sourced from PubChem (CID 84608271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).