[4-(4-bromo-3-methylphenyl)-1,6-dimethyl-1,4-diazepan-2-yl]methanol

C15H23BrN2O — CID 84608312

IUPAC[4-(4-bromo-3-methylphenyl)-1,6-dimethyl-1,4-diazepan-2-yl]methanol
SMILESCc1cc(N2CC(C)CN(C)C(CO)C2)ccc1Br
InChIInChI=1S/C15H23BrN2O/c1-11-7-17(3)14(10-19)9-18(8-11)13-4-5-15(16)12(2)6-13/h4-6,11,14,19H,7-10H2,1-3H3
InChIKeyJJDROUJAHJQLGN-UHFFFAOYSA-N
MW327.27 g/mol
LogP2.51
Rot. Bonds2

About [4-(4-bromo-3-methylphenyl)-1,6-dimethyl-1,4-diazepan-2-yl]methanol

[4-(4-bromo-3-methylphenyl)-1,6-dimethyl-1,4-diazepan-2-yl]methanol (PubChem CID 84608312) has the molecular formula C15H23BrN2O and a molecular weight of 327.27 g/mol. Its IUPAC name is [4-(4-bromo-3-methylphenyl)-1,6-dimethyl-1,4-diazepan-2-yl]methanol.

Molecular Properties

Compound Name[4-(4-bromo-3-methylphenyl)-1,6-dimethyl-1,4-diazepan-2-yl]methanol
PubChem CID84608312
Molecular FormulaC15H23BrN2O
Molecular Weight327.27 g/mol
Exact Mass326.10
IUPAC Name[4-(4-bromo-3-methylphenyl)-1,6-dimethyl-1,4-diazepan-2-yl]methanol
SMILESCc1cc(N2CC(C)CN(C)C(CO)C2)ccc1Br
InChIInChI=1S/C15H23BrN2O/c1-11-7-17(3)14(10-19)9-18(8-11)13-4-5-15(16)12(2)6-13/h4-6,11,14,19H,7-10H2,1-3H3
InChIKeyJJDROUJAHJQLGN-UHFFFAOYSA-N
XLogP2.51
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.27
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-(4-bromo-3-methylphenyl)-1,6-dimethyl-1,4-diazepan-2-yl]methanol?
The IUPAC name of [4-(4-bromo-3-methylphenyl)-1,6-dimethyl-1,4-diazepan-2-yl]methanol (CID 84608312) is [4-(4-bromo-3-methylphenyl)-1,6-dimethyl-1,4-diazepan-2-yl]methanol.
What is the SMILES notation for [4-(4-bromo-3-methylphenyl)-1,6-dimethyl-1,4-diazepan-2-yl]methanol?
The canonical SMILES for [4-(4-bromo-3-methylphenyl)-1,6-dimethyl-1,4-diazepan-2-yl]methanol is Cc1cc(N2CC(C)CN(C)C(CO)C2)ccc1Br.
What is the InChIKey of [4-(4-bromo-3-methylphenyl)-1,6-dimethyl-1,4-diazepan-2-yl]methanol?
The InChIKey is JJDROUJAHJQLGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN2O/c1-11-7-17(3)14(10-19)9-18(8-11)13-4-5-15(16)12(2)6-13/h4-6,11,14,19H,7-10H2,1-3H3.
What are the key properties of [4-(4-bromo-3-methylphenyl)-1,6-dimethyl-1,4-diazepan-2-yl]methanol?
[4-(4-bromo-3-methylphenyl)-1,6-dimethyl-1,4-diazepan-2-yl]methanol has a molecular weight of 327.27 g/mol, XLogP of 2.51, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-bromo-3-methylphenyl)-1,6-dimethyl-1,4-diazepan-2-yl]methanol is sourced from PubChem (CID 84608312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).