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

C14H18BrClN2O2 — CID 106503101

IUPAC[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(2-chloro-5-hydroxyphenyl)methanone
SMILESO=C(c1cc(O)ccc1Cl)N1CCCN(CCBr)CC1
InChIInChI=1S/C14H18BrClN2O2/c15-4-7-17-5-1-6-18(9-8-17)14(20)12-10-11(19)2-3-13(12)16/h2-3,10,19H,1,4-9H2
InChIKeyHTASQUPUMUJVHD-UHFFFAOYSA-N
MW361.67 g/mol
LogP2.59
Rot. Bonds3

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

[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(2-chloro-5-hydroxyphenyl)methanone (PubChem CID 106503101) has the molecular formula C14H18BrClN2O2 and a molecular weight of 361.67 g/mol. Its IUPAC name is [4-(2-bromoethyl)-1,4-diazepan-1-yl]-(2-chloro-5-hydroxyphenyl)methanone.

Molecular Properties

Compound Name[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(2-chloro-5-hydroxyphenyl)methanone
PubChem CID106503101
Molecular FormulaC14H18BrClN2O2
Molecular Weight361.67 g/mol
Exact Mass360.02
IUPAC Name[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(2-chloro-5-hydroxyphenyl)methanone
SMILESO=C(c1cc(O)ccc1Cl)N1CCCN(CCBr)CC1
InChIInChI=1S/C14H18BrClN2O2/c15-4-7-17-5-1-6-18(9-8-17)14(20)12-10-11(19)2-3-13(12)16/h2-3,10,19H,1,4-9H2
InChIKeyHTASQUPUMUJVHD-UHFFFAOYSA-N
XLogP2.59
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.67
LogP ≤ 52.59
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)piperazin-1-yl]-(2-chloro-5-hydroxyphenyl)methanone
CID 106503094
[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(2-chlorophenyl)methanone
CID 80666247
(2-chloro-5-hydroxyphenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 106501434
[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(4-hydroxyphenyl)methanone
CID 80666145
[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(5-bromo-2-hydroxyphenyl)methanone
CID 107730346
[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(5-chloro-2-methoxyphenyl)methanone
CID 80666336
(2-chloro-5-sulfanylphenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 107226673
[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(5-chlorofuran-2-yl)methanone
CID 106689935
(2-bromo-4-chlorophenyl)-[4-(2-bromoethyl)piperazin-1-yl]methanone
CID 114025204
[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-bromoethoxy)piperidin-1-yl]-(2-chloro-5-hydroxyphenyl)methanone
CID 106503185

Frequently Asked Questions

What is the IUPAC name of [4-(2-bromoethyl)-1,4-diazepan-1-yl]-(2-chloro-5-hydroxyphenyl)methanone?
The IUPAC name of [4-(2-bromoethyl)-1,4-diazepan-1-yl]-(2-chloro-5-hydroxyphenyl)methanone (CID 106503101) is [4-(2-bromoethyl)-1,4-diazepan-1-yl]-(2-chloro-5-hydroxyphenyl)methanone.
What is the SMILES notation for [4-(2-bromoethyl)-1,4-diazepan-1-yl]-(2-chloro-5-hydroxyphenyl)methanone?
The canonical SMILES for [4-(2-bromoethyl)-1,4-diazepan-1-yl]-(2-chloro-5-hydroxyphenyl)methanone is O=C(c1cc(O)ccc1Cl)N1CCCN(CCBr)CC1.
What is the InChIKey of [4-(2-bromoethyl)-1,4-diazepan-1-yl]-(2-chloro-5-hydroxyphenyl)methanone?
The InChIKey is HTASQUPUMUJVHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrClN2O2/c15-4-7-17-5-1-6-18(9-8-17)14(20)12-10-11(19)2-3-13(12)16/h2-3,10,19H,1,4-9H2.
What are the key properties of [4-(2-bromoethyl)-1,4-diazepan-1-yl]-(2-chloro-5-hydroxyphenyl)methanone?
[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(2-chloro-5-hydroxyphenyl)methanone has a molecular weight of 361.67 g/mol, XLogP of 2.59, 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]-(2-chloro-5-hydroxyphenyl)methanone is sourced from PubChem (CID 106503101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).