2-[4-(4-bromo-3-methylphenyl)-1-methyl-1,4-diazepan-2-yl]ethanol

C15H23BrN2O — CID 84608258

IUPAC2-[4-(4-bromo-3-methylphenyl)-1-methyl-1,4-diazepan-2-yl]ethanol
SMILESCc1cc(N2CCCN(C)C(CCO)C2)ccc1Br
InChIInChI=1S/C15H23BrN2O/c1-12-10-13(4-5-15(12)16)18-8-3-7-17(2)14(11-18)6-9-19/h4-5,10,14,19H,3,6-9,11H2,1-2H3
InChIKeyLHUBXNQVBBEDOB-UHFFFAOYSA-N
MW327.27 g/mol
LogP2.65
Rot. Bonds3

About 2-[4-(4-bromo-3-methylphenyl)-1-methyl-1,4-diazepan-2-yl]ethanol

2-[4-(4-bromo-3-methylphenyl)-1-methyl-1,4-diazepan-2-yl]ethanol (PubChem CID 84608258) has the molecular formula C15H23BrN2O and a molecular weight of 327.27 g/mol. Its IUPAC name is 2-[4-(4-bromo-3-methylphenyl)-1-methyl-1,4-diazepan-2-yl]ethanol.

Molecular Properties

Compound Name2-[4-(4-bromo-3-methylphenyl)-1-methyl-1,4-diazepan-2-yl]ethanol
PubChem CID84608258
Molecular FormulaC15H23BrN2O
Molecular Weight327.27 g/mol
Exact Mass326.10
IUPAC Name2-[4-(4-bromo-3-methylphenyl)-1-methyl-1,4-diazepan-2-yl]ethanol
SMILESCc1cc(N2CCCN(C)C(CCO)C2)ccc1Br
InChIInChI=1S/C15H23BrN2O/c1-12-10-13(4-5-15(12)16)18-8-3-7-17(2)14(11-18)6-9-19/h4-5,10,14,19H,3,6-9,11H2,1-2H3
InChIKeyLHUBXNQVBBEDOB-UHFFFAOYSA-N
XLogP2.65
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 ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(4-bromo-3-methylphenyl)-1-methyl-1,4-diazepan-2-yl]ethanamine
CID 84607307
2-[1-(4-bromo-3-methylphenyl)-4,5-dimethylpiperazin-2-yl]ethanol
CID 84608251
1-(4-bromo-3-methylphenyl)piperidin-3-ol
CID 117012803
[4-(4-bromo-3-methylphenyl)-1,6-dimethyl-1,4-diazepan-2-yl]methanol
CID 84608312
2-[1-(4-bromo-3-methylphenyl)-3,3-dimethylpiperidin-4-yl]ethanol
CID 117024708
2-[4-(4-bromophenyl)-1,6-dimethyl-1,4-diazepan-2-yl]ethanol
CID 84608313
2-[4-(4-bromo-3-methylphenyl)morpholin-2-yl]ethanamine
CID 82308317
2-[1-(4-amino-3-methylphenyl)pyrrolidin-3-yl]ethanol
CID 114796967
2-[(2S)-1-methyl-4-(4-nitro-3-propan-2-yloxyphenyl)piperazin-2-yl]ethanol
CID 129392585
2-[4-(4-bromophenyl)-1,5-dimethyl-1,4-diazepan-2-yl]ethanol
CID 84608271
N-[[1-(4-bromo-3-methylphenyl)pyrrolidin-3-yl]methyl]cyclopropanamine
CID 62513701
[1-(4-bromo-3-methylphenyl)-4,6-dimethyl-1,4-diazepan-2-yl]methanol
CID 84608323

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-bromo-3-methylphenyl)-1-methyl-1,4-diazepan-2-yl]ethanol?
The IUPAC name of 2-[4-(4-bromo-3-methylphenyl)-1-methyl-1,4-diazepan-2-yl]ethanol (CID 84608258) is 2-[4-(4-bromo-3-methylphenyl)-1-methyl-1,4-diazepan-2-yl]ethanol.
What is the SMILES notation for 2-[4-(4-bromo-3-methylphenyl)-1-methyl-1,4-diazepan-2-yl]ethanol?
The canonical SMILES for 2-[4-(4-bromo-3-methylphenyl)-1-methyl-1,4-diazepan-2-yl]ethanol is Cc1cc(N2CCCN(C)C(CCO)C2)ccc1Br.
What is the InChIKey of 2-[4-(4-bromo-3-methylphenyl)-1-methyl-1,4-diazepan-2-yl]ethanol?
The InChIKey is LHUBXNQVBBEDOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN2O/c1-12-10-13(4-5-15(12)16)18-8-3-7-17(2)14(11-18)6-9-19/h4-5,10,14,19H,3,6-9,11H2,1-2H3.
What are the key properties of 2-[4-(4-bromo-3-methylphenyl)-1-methyl-1,4-diazepan-2-yl]ethanol?
2-[4-(4-bromo-3-methylphenyl)-1-methyl-1,4-diazepan-2-yl]ethanol has a molecular weight of 327.27 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-bromo-3-methylphenyl)-1-methyl-1,4-diazepan-2-yl]ethanol is sourced from PubChem (CID 84608258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).