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

C15H23BrN2O — CID 84608323

IUPAC[1-(4-bromo-3-methylphenyl)-4,6-dimethyl-1,4-diazepan-2-yl]methanol
SMILESCc1cc(N2CC(C)CN(C)CC2CO)ccc1Br
InChIInChI=1S/C15H23BrN2O/c1-11-7-17(3)9-14(10-19)18(8-11)13-4-5-15(16)12(2)6-13/h4-6,11,14,19H,7-10H2,1-3H3
InChIKeyGOACAJXBGQQMNG-UHFFFAOYSA-N
MW327.27 g/mol
LogP2.51
Rot. Bonds2

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

[1-(4-bromo-3-methylphenyl)-4,6-dimethyl-1,4-diazepan-2-yl]methanol (PubChem CID 84608323) has the molecular formula C15H23BrN2O and a molecular weight of 327.27 g/mol. Its IUPAC name is [1-(4-bromo-3-methylphenyl)-4,6-dimethyl-1,4-diazepan-2-yl]methanol.

Molecular Properties

Compound Name[1-(4-bromo-3-methylphenyl)-4,6-dimethyl-1,4-diazepan-2-yl]methanol
PubChem CID84608323
Molecular FormulaC15H23BrN2O
Molecular Weight327.27 g/mol
Exact Mass326.10
IUPAC Name[1-(4-bromo-3-methylphenyl)-4,6-dimethyl-1,4-diazepan-2-yl]methanol
SMILESCc1cc(N2CC(C)CN(C)CC2CO)ccc1Br
InChIInChI=1S/C15H23BrN2O/c1-11-7-17(3)9-14(10-19)18(8-11)13-4-5-15(16)12(2)6-13/h4-6,11,14,19H,7-10H2,1-3H3
InChIKeyGOACAJXBGQQMNG-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-(4-bromo-3-methylphenyl)-1,6-dimethyl-1,4-diazepan-2-yl]methanol
CID 84608312
2-[1-(4-bromo-3-methylphenyl)-4,5-dimethylpiperazin-2-yl]ethanol
CID 84608251
2-[1-(4-bromo-3-methylphenyl)-4-methylpiperazin-2-yl]acetic acid
CID 84607962
1-[1-(4-bromophenyl)-4,6-dimethyl-1,4-diazepan-2-yl]-N-methylmethanamine
CID 84607385
3-(aminomethyl)-4-(4-bromo-3-methylphenyl)-6-methyl-1,4-diazepan-2-one
CID 84607013
[1-(4-bromo-3-methylphenyl)-4,6,6-trimethylpiperazin-2-yl]methanamine
CID 84607272
2-[4-(4-bromo-3-methylphenyl)-1-methyl-1,4-diazepan-2-yl]ethanol
CID 84608258
2-[1-(2-bromo-4-methylphenyl)-4,6-dimethyl-1,4-diazepan-2-yl]acetonitrile
CID 84610895
4-(4-bromo-3-methylphenyl)-6-(hydroxymethyl)morpholin-3-one
CID 117009003
2-[1-(4-bromo-3-methylphenyl)-1,4-diazepan-2-yl]acetic acid
CID 84608016
1-(4-bromo-3-methylphenyl)piperidin-3-ol
CID 117012803
2-[4-(4-bromo-3-methylphenyl)-1-methyl-1,4-diazepan-2-yl]ethanamine
CID 84607307

Frequently Asked Questions

What is the IUPAC name of [1-(4-bromo-3-methylphenyl)-4,6-dimethyl-1,4-diazepan-2-yl]methanol?
The IUPAC name of [1-(4-bromo-3-methylphenyl)-4,6-dimethyl-1,4-diazepan-2-yl]methanol (CID 84608323) is [1-(4-bromo-3-methylphenyl)-4,6-dimethyl-1,4-diazepan-2-yl]methanol.
What is the SMILES notation for [1-(4-bromo-3-methylphenyl)-4,6-dimethyl-1,4-diazepan-2-yl]methanol?
The canonical SMILES for [1-(4-bromo-3-methylphenyl)-4,6-dimethyl-1,4-diazepan-2-yl]methanol is Cc1cc(N2CC(C)CN(C)CC2CO)ccc1Br.
What is the InChIKey of [1-(4-bromo-3-methylphenyl)-4,6-dimethyl-1,4-diazepan-2-yl]methanol?
The InChIKey is GOACAJXBGQQMNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN2O/c1-11-7-17(3)9-14(10-19)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 [1-(4-bromo-3-methylphenyl)-4,6-dimethyl-1,4-diazepan-2-yl]methanol?
[1-(4-bromo-3-methylphenyl)-4,6-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 [1-(4-bromo-3-methylphenyl)-4,6-dimethyl-1,4-diazepan-2-yl]methanol is sourced from PubChem (CID 84608323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).