[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(4-hydroxyphenyl)methanone

C14H19BrN2O2 — CID 80666145

IUPAC[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(4-hydroxyphenyl)methanone
SMILESO=C(c1ccc(O)cc1)N1CCCN(CCBr)CC1
InChIInChI=1S/C14H19BrN2O2/c15-6-9-16-7-1-8-17(11-10-16)14(19)12-2-4-13(18)5-3-12/h2-5,18H,1,6-11H2
InChIKeyIIJQUJSPKMIAFT-UHFFFAOYSA-N
MW327.22 g/mol
LogP1.93
Rot. Bonds3

About [4-(2-bromoethyl)-1,4-diazepan-1-yl]-(4-hydroxyphenyl)methanone

[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(4-hydroxyphenyl)methanone (PubChem CID 80666145) has the molecular formula C14H19BrN2O2 and a molecular weight of 327.22 g/mol. Its IUPAC name is [4-(2-bromoethyl)-1,4-diazepan-1-yl]-(4-hydroxyphenyl)methanone.

Molecular Properties

Compound Name[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(4-hydroxyphenyl)methanone
PubChem CID80666145
Molecular FormulaC14H19BrN2O2
Molecular Weight327.22 g/mol
Exact Mass326.06
IUPAC Name[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(4-hydroxyphenyl)methanone
SMILESO=C(c1ccc(O)cc1)N1CCCN(CCBr)CC1
InChIInChI=1S/C14H19BrN2O2/c15-6-9-16-7-1-8-17(11-10-16)14(19)12-2-4-13(18)5-3-12/h2-5,18H,1,6-11H2
InChIKeyIIJQUJSPKMIAFT-UHFFFAOYSA-N
XLogP1.93
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.22
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

[4-(2-bromoethyl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone
CID 80666043
[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(2-chloro-5-hydroxyphenyl)methanone
CID 106503101
[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(3,5-difluorophenyl)methanone
CID 80666256
[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(3,5-dimethylphenyl)methanone
CID 80665931
[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(1,3-dihydro-2-benzofuran-5-yl)methanone
CID 80665805
[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(3-iodophenyl)methanone
CID 80666361
[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(1H-pyrazol-4-yl)methanone
CID 80665317
(4-hexylpiperazin-1-yl)-(4-hydroxyphenyl)methanone
CID 10779884
[4-(2-bromoethyl)piperazin-1-yl]-(4-ethoxyphenyl)methanone
CID 80661218
[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(2-chlorophenyl)methanone
CID 80666247
[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(5-bromo-2-hydroxyphenyl)methanone
CID 107730346
[4-(3-amino-2-methylpropyl)-1,4-diazepan-1-yl]-(4-hydroxyphenyl)methanone
CID 43252011

Frequently Asked Questions

What is the IUPAC name of [4-(2-bromoethyl)-1,4-diazepan-1-yl]-(4-hydroxyphenyl)methanone?
The IUPAC name of [4-(2-bromoethyl)-1,4-diazepan-1-yl]-(4-hydroxyphenyl)methanone (CID 80666145) is [4-(2-bromoethyl)-1,4-diazepan-1-yl]-(4-hydroxyphenyl)methanone.
What is the SMILES notation for [4-(2-bromoethyl)-1,4-diazepan-1-yl]-(4-hydroxyphenyl)methanone?
The canonical SMILES for [4-(2-bromoethyl)-1,4-diazepan-1-yl]-(4-hydroxyphenyl)methanone is O=C(c1ccc(O)cc1)N1CCCN(CCBr)CC1.
What is the InChIKey of [4-(2-bromoethyl)-1,4-diazepan-1-yl]-(4-hydroxyphenyl)methanone?
The InChIKey is IIJQUJSPKMIAFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O2/c15-6-9-16-7-1-8-17(11-10-16)14(19)12-2-4-13(18)5-3-12/h2-5,18H,1,6-11H2.
What are the key properties of [4-(2-bromoethyl)-1,4-diazepan-1-yl]-(4-hydroxyphenyl)methanone?
[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(4-hydroxyphenyl)methanone has a molecular weight of 327.22 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-bromoethyl)-1,4-diazepan-1-yl]-(4-hydroxyphenyl)methanone is sourced from PubChem (CID 80666145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).