[4-(3-bromophenyl)-1,6,6-trimethyl-1,4-diazepan-2-yl]methanol

C15H23BrN2O — CID 84608336

IUPAC[4-(3-bromophenyl)-1,6,6-trimethyl-1,4-diazepan-2-yl]methanol
SMILESCN1CC(C)(C)CN(c2cccc(Br)c2)CC1CO
InChIInChI=1S/C15H23BrN2O/c1-15(2)10-17(3)14(9-19)8-18(11-15)13-6-4-5-12(16)7-13/h4-7,14,19H,8-11H2,1-3H3
InChIKeyWDQMNOVCKHSAQH-UHFFFAOYSA-N
MW327.27 g/mol
LogP2.59
Rot. Bonds2

About [4-(3-bromophenyl)-1,6,6-trimethyl-1,4-diazepan-2-yl]methanol

[4-(3-bromophenyl)-1,6,6-trimethyl-1,4-diazepan-2-yl]methanol (PubChem CID 84608336) has the molecular formula C15H23BrN2O and a molecular weight of 327.27 g/mol. Its IUPAC name is [4-(3-bromophenyl)-1,6,6-trimethyl-1,4-diazepan-2-yl]methanol.

Molecular Properties

Compound Name[4-(3-bromophenyl)-1,6,6-trimethyl-1,4-diazepan-2-yl]methanol
PubChem CID84608336
Molecular FormulaC15H23BrN2O
Molecular Weight327.27 g/mol
Exact Mass326.10
IUPAC Name[4-(3-bromophenyl)-1,6,6-trimethyl-1,4-diazepan-2-yl]methanol
SMILESCN1CC(C)(C)CN(c2cccc(Br)c2)CC1CO
InChIInChI=1S/C15H23BrN2O/c1-15(2)10-17(3)14(9-19)8-18(11-15)13-6-4-5-12(16)7-13/h4-7,14,19H,8-11H2,1-3H3
InChIKeyWDQMNOVCKHSAQH-UHFFFAOYSA-N
XLogP2.59
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 ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[1-(3-bromophenyl)-3,3-dimethylpiperidin-4-yl]methanol
CID 117024971
2-[4-(3-bromophenyl)-1,5,5-trimethylpiperazin-2-yl]ethanamine
CID 84607204
2-[4-(3-bromophenyl)-1,6-dimethyl-1,4-diazepan-2-yl]acetonitrile
CID 84605142
[4-(4-bromo-2-methylphenyl)-1,5,5-trimethylpiperazin-2-yl]methanol
CID 84608205
(3R)-1-(3-bromophenyl)-3,5-dimethylpiperazine
CID 146646153
1-(3-bromophenyl)-3-cyclopropyl-3-methylpiperazine
CID 64926247
[1-(3-bromophenyl)-3-(dimethylamino)pyrrolidin-3-yl]methanol
CID 117012425
[1-(3-bromophenyl)-2,2-dimethylpiperidin-4-yl]methanol
CID 117020724
2-[1-(3-bromophenyl)-5,5-dimethylpyrrolidin-3-yl]ethanol
CID 117018566
1-(3-bromophenyl)azetidin-3-amine
CID 117002846
5-(3-bromophenyl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole
CID 170087706
2-[1-(3-bromophenyl)pyrrolidin-3-yl]ethanol
CID 83981690

Frequently Asked Questions

What is the IUPAC name of [4-(3-bromophenyl)-1,6,6-trimethyl-1,4-diazepan-2-yl]methanol?
The IUPAC name of [4-(3-bromophenyl)-1,6,6-trimethyl-1,4-diazepan-2-yl]methanol (CID 84608336) is [4-(3-bromophenyl)-1,6,6-trimethyl-1,4-diazepan-2-yl]methanol.
What is the SMILES notation for [4-(3-bromophenyl)-1,6,6-trimethyl-1,4-diazepan-2-yl]methanol?
The canonical SMILES for [4-(3-bromophenyl)-1,6,6-trimethyl-1,4-diazepan-2-yl]methanol is CN1CC(C)(C)CN(c2cccc(Br)c2)CC1CO.
What is the InChIKey of [4-(3-bromophenyl)-1,6,6-trimethyl-1,4-diazepan-2-yl]methanol?
The InChIKey is WDQMNOVCKHSAQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN2O/c1-15(2)10-17(3)14(9-19)8-18(11-15)13-6-4-5-12(16)7-13/h4-7,14,19H,8-11H2,1-3H3.
What are the key properties of [4-(3-bromophenyl)-1,6,6-trimethyl-1,4-diazepan-2-yl]methanol?
[4-(3-bromophenyl)-1,6,6-trimethyl-1,4-diazepan-2-yl]methanol has a molecular weight of 327.27 g/mol, XLogP of 2.59, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-bromophenyl)-1,6,6-trimethyl-1,4-diazepan-2-yl]methanol is sourced from PubChem (CID 84608336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).