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

C14H18BrClN2O — CID 80666247

IUPAC[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(2-chlorophenyl)methanone
SMILESO=C(c1ccccc1Cl)N1CCCN(CCBr)CC1
InChIInChI=1S/C14H18BrClN2O/c15-6-9-17-7-3-8-18(11-10-17)14(19)12-4-1-2-5-13(12)16/h1-2,4-5H,3,6-11H2
InChIKeyORMRGLDIQKVCOK-UHFFFAOYSA-N
MW345.67 g/mol
LogP2.88
Rot. Bonds3

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

[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(2-chlorophenyl)methanone (PubChem CID 80666247) has the molecular formula C14H18BrClN2O and a molecular weight of 345.67 g/mol. Its IUPAC name is [4-(2-bromoethyl)-1,4-diazepan-1-yl]-(2-chlorophenyl)methanone.

Molecular Properties

Compound Name[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(2-chlorophenyl)methanone
PubChem CID80666247
Molecular FormulaC14H18BrClN2O
Molecular Weight345.67 g/mol
Exact Mass344.03
IUPAC Name[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(2-chlorophenyl)methanone
SMILESO=C(c1ccccc1Cl)N1CCCN(CCBr)CC1
InChIInChI=1S/C14H18BrClN2O/c15-6-9-17-7-3-8-18(11-10-17)14(19)12-4-1-2-5-13(12)16/h1-2,4-5H,3,6-11H2
InChIKeyORMRGLDIQKVCOK-UHFFFAOYSA-N
XLogP2.88
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.67
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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)piperazin-1-yl]-(2-methylphenyl)methanone
CID 80660248
[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(5-chlorofuran-2-yl)methanone
CID 106689935
[4-(2-bromoethyl)piperazin-1-yl]-(2-chloro-5-hydroxyphenyl)methanone
CID 106503094
[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(5-chloro-2-methoxyphenyl)methanone
CID 80666336
[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(5-bromo-2-hydroxyphenyl)methanone
CID 107730346
2-[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]benzoic acid
CID 107214390
[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 108545273
[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(4-hydroxyphenyl)methanone
CID 80666145
(2-chlorophenyl)-[4-[(3-iodophenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 23937716
[4-(2-bromoethyl)piperazin-1-yl]-(2-ethoxyphenyl)methanone
CID 80661320
2-[4-(2,3-dichlorobenzoyl)-1,4-diazepan-1-yl]acetic acid
CID 62825146

Frequently Asked Questions

What is the IUPAC name of [4-(2-bromoethyl)-1,4-diazepan-1-yl]-(2-chlorophenyl)methanone?
The IUPAC name of [4-(2-bromoethyl)-1,4-diazepan-1-yl]-(2-chlorophenyl)methanone (CID 80666247) is [4-(2-bromoethyl)-1,4-diazepan-1-yl]-(2-chlorophenyl)methanone.
What is the SMILES notation for [4-(2-bromoethyl)-1,4-diazepan-1-yl]-(2-chlorophenyl)methanone?
The canonical SMILES for [4-(2-bromoethyl)-1,4-diazepan-1-yl]-(2-chlorophenyl)methanone is O=C(c1ccccc1Cl)N1CCCN(CCBr)CC1.
What is the InChIKey of [4-(2-bromoethyl)-1,4-diazepan-1-yl]-(2-chlorophenyl)methanone?
The InChIKey is ORMRGLDIQKVCOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrClN2O/c15-6-9-17-7-3-8-18(11-10-17)14(19)12-4-1-2-5-13(12)16/h1-2,4-5H,3,6-11H2.
What are the key properties of [4-(2-bromoethyl)-1,4-diazepan-1-yl]-(2-chlorophenyl)methanone?
[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(2-chlorophenyl)methanone has a molecular weight of 345.67 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-bromoethyl)-1,4-diazepan-1-yl]-(2-chlorophenyl)methanone is sourced from PubChem (CID 80666247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).