1-[4-(2-bromoethyl)-1,4-diazepan-1-yl]-2-ethylhexan-1-one

C15H29BrN2O — CID 80665419

IUPAC1-[4-(2-bromoethyl)-1,4-diazepan-1-yl]-2-ethylhexan-1-one
SMILESCCCCC(CC)C(=O)N1CCCN(CCBr)CC1
InChIInChI=1S/C15H29BrN2O/c1-3-5-7-14(4-2)15(19)18-10-6-9-17(11-8-16)12-13-18/h14H,3-13H2,1-2H3
InChIKeyAOZZDNRKOZPJGQ-UHFFFAOYSA-N
MW333.31 g/mol
LogP3.13
Rot. Bonds7

About 1-[4-(2-bromoethyl)-1,4-diazepan-1-yl]-2-ethylhexan-1-one

1-[4-(2-bromoethyl)-1,4-diazepan-1-yl]-2-ethylhexan-1-one (PubChem CID 80665419) has the molecular formula C15H29BrN2O and a molecular weight of 333.31 g/mol. Its IUPAC name is 1-[4-(2-bromoethyl)-1,4-diazepan-1-yl]-2-ethylhexan-1-one.

Molecular Properties

Compound Name1-[4-(2-bromoethyl)-1,4-diazepan-1-yl]-2-ethylhexan-1-one
PubChem CID80665419
Molecular FormulaC15H29BrN2O
Molecular Weight333.31 g/mol
Exact Mass332.15
IUPAC Name1-[4-(2-bromoethyl)-1,4-diazepan-1-yl]-2-ethylhexan-1-one
SMILESCCCCC(CC)C(=O)N1CCCN(CCBr)CC1
InChIInChI=1S/C15H29BrN2O/c1-3-5-7-14(4-2)15(19)18-10-6-9-17(11-8-16)12-13-18/h14H,3-13H2,1-2H3
InChIKeyAOZZDNRKOZPJGQ-UHFFFAOYSA-N
XLogP3.13
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.31
LogP ≤ 53.13
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

2-ethyl-1-(4-prop-2-enyl-1,4-diazepan-1-yl)hexan-1-one
CID 110280914
1-[4-(2-bromoethyl)piperazin-1-yl]-2-propylpentan-1-one
CID 82987942
1-(4-acetylpiperazin-1-yl)-2-ethylhexan-1-one
CID 145133773
1-(4-butylpiperazin-1-yl)-2-ethylbutan-1-one
CID 113072769
1-(azetidin-1-yl)-2-ethylpentan-1-one
CID 146417085
1-[4-(4-aminobutyl)-1,4-diazepan-1-yl]-2-propylpentan-1-one
CID 82984279
1-(2-bromoethyl)-4-pentyl-1,4-diazepane
CID 80668234
2-amino-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]hexan-1-one
CID 107218240
2-ethyl-1-(4-hydroxypiperidin-1-yl)hexan-1-one
CID 43417122
tert-butyl 4-(2-bromoethyl)-1,4-diazepane-1-carboxylate
CID 114293385
1-[4-(2-bromoethyl)-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one
CID 80666559
2-[4-(2-methylhexanoyl)-1,4-diazepan-1-yl]acetic acid
CID 114246008

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-bromoethyl)-1,4-diazepan-1-yl]-2-ethylhexan-1-one?
The IUPAC name of 1-[4-(2-bromoethyl)-1,4-diazepan-1-yl]-2-ethylhexan-1-one (CID 80665419) is 1-[4-(2-bromoethyl)-1,4-diazepan-1-yl]-2-ethylhexan-1-one.
What is the SMILES notation for 1-[4-(2-bromoethyl)-1,4-diazepan-1-yl]-2-ethylhexan-1-one?
The canonical SMILES for 1-[4-(2-bromoethyl)-1,4-diazepan-1-yl]-2-ethylhexan-1-one is CCCCC(CC)C(=O)N1CCCN(CCBr)CC1.
What is the InChIKey of 1-[4-(2-bromoethyl)-1,4-diazepan-1-yl]-2-ethylhexan-1-one?
The InChIKey is AOZZDNRKOZPJGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29BrN2O/c1-3-5-7-14(4-2)15(19)18-10-6-9-17(11-8-16)12-13-18/h14H,3-13H2,1-2H3.
What are the key properties of 1-[4-(2-bromoethyl)-1,4-diazepan-1-yl]-2-ethylhexan-1-one?
1-[4-(2-bromoethyl)-1,4-diazepan-1-yl]-2-ethylhexan-1-one has a molecular weight of 333.31 g/mol, XLogP of 3.13, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-bromoethyl)-1,4-diazepan-1-yl]-2-ethylhexan-1-one is sourced from PubChem (CID 80665419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).