2-[1-(2-bromo-4-methylphenyl)-7-methyl-1,4-diazepan-2-yl]ethanol

C15H23BrN2O — CID 84608275

IUPAC2-[1-(2-bromo-4-methylphenyl)-7-methyl-1,4-diazepan-2-yl]ethanol
SMILESCc1ccc(N2C(C)CCNCC2CCO)c(Br)c1
InChIInChI=1S/C15H23BrN2O/c1-11-3-4-15(14(16)9-11)18-12(2)5-7-17-10-13(18)6-8-19/h3-4,9,12-13,17,19H,5-8,10H2,1-2H3
InChIKeyMWFSETJWSHJOBA-UHFFFAOYSA-N
MW327.27 g/mol
LogP2.70
Rot. Bonds3

About 2-[1-(2-bromo-4-methylphenyl)-7-methyl-1,4-diazepan-2-yl]ethanol

2-[1-(2-bromo-4-methylphenyl)-7-methyl-1,4-diazepan-2-yl]ethanol (PubChem CID 84608275) has the molecular formula C15H23BrN2O and a molecular weight of 327.27 g/mol. Its IUPAC name is 2-[1-(2-bromo-4-methylphenyl)-7-methyl-1,4-diazepan-2-yl]ethanol.

Molecular Properties

Compound Name2-[1-(2-bromo-4-methylphenyl)-7-methyl-1,4-diazepan-2-yl]ethanol
PubChem CID84608275
Molecular FormulaC15H23BrN2O
Molecular Weight327.27 g/mol
Exact Mass326.10
IUPAC Name2-[1-(2-bromo-4-methylphenyl)-7-methyl-1,4-diazepan-2-yl]ethanol
SMILESCc1ccc(N2C(C)CCNCC2CCO)c(Br)c1
InChIInChI=1S/C15H23BrN2O/c1-11-3-4-15(14(16)9-11)18-12(2)5-7-17-10-13(18)6-8-19/h3-4,9,12-13,17,19H,5-8,10H2,1-2H3
InChIKeyMWFSETJWSHJOBA-UHFFFAOYSA-N
XLogP2.70
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.27
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-bromo-4-methylphenyl)-3-(2-hydroxyethyl)-6-methylpiperazin-2-one
CID 84607797
1-(2-bromo-4-methylphenyl)-4-pyrrolidin-3-ylpiperidine
CID 117022832
[2-(2-ethyl-5-methylpyrrolidin-1-yl)-5-methylphenyl]methanol
CID 114054503
3-[(2-bromo-4-methylphenyl)methyl]pyrrolidine
CID 84804659
1-(2-bromo-4-methylphenyl)-5-cyclopropyl-2,5-dimethylpiperazine
CID 64935270
2-[(2R)-1-[(4-methylphenyl)methyl]piperazin-2-yl]ethanol
CID 7447550
2-[1-(4-bromo-2-methylphenyl)-4,6-dimethylpiperazin-2-yl]ethanol
CID 84608235
1-(2-bromo-4-methylphenyl)-4-piperidin-3-ylpiperazine
CID 117026189
[3-bromo-4-(2-ethyl-5-methylpyrrolidin-1-yl)phenyl]methanamine
CID 83227316
2-[4-(2-bromo-4-methylphenyl)-5-methyl-1,4-diazepan-2-yl]acetonitrile
CID 84605117
[1-(2-bromo-4-methylphenyl)-4,5-dimethyl-1,4-diazepan-2-yl]methanamine
CID 84607411
1-(2-chloro-4-methylphenyl)-2-ethylpiperazine
CID 64931290

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-bromo-4-methylphenyl)-7-methyl-1,4-diazepan-2-yl]ethanol?
The IUPAC name of 2-[1-(2-bromo-4-methylphenyl)-7-methyl-1,4-diazepan-2-yl]ethanol (CID 84608275) is 2-[1-(2-bromo-4-methylphenyl)-7-methyl-1,4-diazepan-2-yl]ethanol.
What is the SMILES notation for 2-[1-(2-bromo-4-methylphenyl)-7-methyl-1,4-diazepan-2-yl]ethanol?
The canonical SMILES for 2-[1-(2-bromo-4-methylphenyl)-7-methyl-1,4-diazepan-2-yl]ethanol is Cc1ccc(N2C(C)CCNCC2CCO)c(Br)c1.
What is the InChIKey of 2-[1-(2-bromo-4-methylphenyl)-7-methyl-1,4-diazepan-2-yl]ethanol?
The InChIKey is MWFSETJWSHJOBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN2O/c1-11-3-4-15(14(16)9-11)18-12(2)5-7-17-10-13(18)6-8-19/h3-4,9,12-13,17,19H,5-8,10H2,1-2H3.
What are the key properties of 2-[1-(2-bromo-4-methylphenyl)-7-methyl-1,4-diazepan-2-yl]ethanol?
2-[1-(2-bromo-4-methylphenyl)-7-methyl-1,4-diazepan-2-yl]ethanol has a molecular weight of 327.27 g/mol, XLogP of 2.70, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-bromo-4-methylphenyl)-7-methyl-1,4-diazepan-2-yl]ethanol is sourced from PubChem (CID 84608275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).