[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(5-bromo-2-hydroxyphenyl)methanone

C14H18Br2N2O2 — CID 107730346

IUPAC[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(5-bromo-2-hydroxyphenyl)methanone
SMILESO=C(c1cc(Br)ccc1O)N1CCCN(CCBr)CC1
InChIInChI=1S/C14H18Br2N2O2/c15-4-7-17-5-1-6-18(9-8-17)14(20)12-10-11(16)2-3-13(12)19/h2-3,10,19H,1,4-9H2
InChIKeyYRKCXSCJHMDXNJ-UHFFFAOYSA-N
MW406.12 g/mol
LogP2.70
Rot. Bonds3

About [4-(2-bromoethyl)-1,4-diazepan-1-yl]-(5-bromo-2-hydroxyphenyl)methanone

[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(5-bromo-2-hydroxyphenyl)methanone (PubChem CID 107730346) has the molecular formula C14H18Br2N2O2 and a molecular weight of 406.12 g/mol. Its IUPAC name is [4-(2-bromoethyl)-1,4-diazepan-1-yl]-(5-bromo-2-hydroxyphenyl)methanone.

Molecular Properties

Compound Name[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(5-bromo-2-hydroxyphenyl)methanone
PubChem CID107730346
Molecular FormulaC14H18Br2N2O2
Molecular Weight406.12 g/mol
Exact Mass403.97
IUPAC Name[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(5-bromo-2-hydroxyphenyl)methanone
SMILESO=C(c1cc(Br)ccc1O)N1CCCN(CCBr)CC1
InChIInChI=1S/C14H18Br2N2O2/c15-4-7-17-5-1-6-18(9-8-17)14(20)12-10-11(16)2-3-13(12)19/h2-3,10,19H,1,4-9H2
InChIKeyYRKCXSCJHMDXNJ-UHFFFAOYSA-N
XLogP2.70
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.12
LogP ≤ 52.70
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]-(2-chloro-5-hydroxyphenyl)methanone
CID 106503101
[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(2-chlorophenyl)methanone
CID 80666247
[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(5-bromo-2-pyridinyl)methanone
CID 80666142
[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(4-hydroxyphenyl)methanone
CID 80666145
(4-bromo-2-sulfanylphenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 107226663
(5-bromo-2-hydroxyphenyl)-(1,4-thiazepan-4-yl)methanone
CID 75417387
(4-bromo-2-hydroxyphenyl)-piperidin-1-ylmethanone
CID 47080583
[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(3,5-difluorophenyl)methanone
CID 80666256
[4-(2-bromoethyl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone
CID 80666043
[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(5-chlorofuran-2-yl)methanone
CID 106689935
(5-bromo-2-hydroxyphenyl)-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methanone
CID 51269631
(5-bromo-2-hydroxyphenyl)-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 52892945

Frequently Asked Questions

What is the IUPAC name of [4-(2-bromoethyl)-1,4-diazepan-1-yl]-(5-bromo-2-hydroxyphenyl)methanone?
The IUPAC name of [4-(2-bromoethyl)-1,4-diazepan-1-yl]-(5-bromo-2-hydroxyphenyl)methanone (CID 107730346) is [4-(2-bromoethyl)-1,4-diazepan-1-yl]-(5-bromo-2-hydroxyphenyl)methanone.
What is the SMILES notation for [4-(2-bromoethyl)-1,4-diazepan-1-yl]-(5-bromo-2-hydroxyphenyl)methanone?
The canonical SMILES for [4-(2-bromoethyl)-1,4-diazepan-1-yl]-(5-bromo-2-hydroxyphenyl)methanone is O=C(c1cc(Br)ccc1O)N1CCCN(CCBr)CC1.
What is the InChIKey of [4-(2-bromoethyl)-1,4-diazepan-1-yl]-(5-bromo-2-hydroxyphenyl)methanone?
The InChIKey is YRKCXSCJHMDXNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Br2N2O2/c15-4-7-17-5-1-6-18(9-8-17)14(20)12-10-11(16)2-3-13(12)19/h2-3,10,19H,1,4-9H2.
What are the key properties of [4-(2-bromoethyl)-1,4-diazepan-1-yl]-(5-bromo-2-hydroxyphenyl)methanone?
[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(5-bromo-2-hydroxyphenyl)methanone has a molecular weight of 406.12 g/mol, XLogP of 2.70, 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]-(5-bromo-2-hydroxyphenyl)methanone is sourced from PubChem (CID 107730346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).