1-(2-bromoethyl)-4-(2-methylbutyl)-1,4-diazepane

C12H25BrN2 — CID 80667299

IUPAC1-(2-bromoethyl)-4-(2-methylbutyl)-1,4-diazepane
SMILESCCC(C)CN1CCCN(CCBr)CC1
InChIInChI=1S/C12H25BrN2/c1-3-12(2)11-15-7-4-6-14(8-5-13)9-10-15/h12H,3-11H2,1-2H3
InChIKeyWFZBAABCVRXLPZ-UHFFFAOYSA-N
MW277.25 g/mol
LogP2.44
Rot. Bonds5

About 1-(2-bromoethyl)-4-(2-methylbutyl)-1,4-diazepane

1-(2-bromoethyl)-4-(2-methylbutyl)-1,4-diazepane (PubChem CID 80667299) has the molecular formula C12H25BrN2 and a molecular weight of 277.25 g/mol. Its IUPAC name is 1-(2-bromoethyl)-4-(2-methylbutyl)-1,4-diazepane.

Molecular Properties

Compound Name1-(2-bromoethyl)-4-(2-methylbutyl)-1,4-diazepane
PubChem CID80667299
Molecular FormulaC12H25BrN2
Molecular Weight277.25 g/mol
Exact Mass276.12
IUPAC Name1-(2-bromoethyl)-4-(2-methylbutyl)-1,4-diazepane
SMILESCCC(C)CN1CCCN(CCBr)CC1
InChIInChI=1S/C12H25BrN2/c1-3-12(2)11-15-7-4-6-14(8-5-13)9-10-15/h12H,3-11H2,1-2H3
InChIKeyWFZBAABCVRXLPZ-UHFFFAOYSA-N
XLogP2.44
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.25
LogP ≤ 52.44
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

1-(2-bromoethyl)-4-(2-methylbutyl)piperazine
CID 80674253
1-methyl-4-[(2S)-2-methylbutyl]piperazine
CID 130224614
3-[4-(2-methylbutyl)piperazin-1-yl]propan-1-amine
CID 62104734
1-(2-bromoethyl)-4-pentyl-1,4-diazepane
CID 80668234
1-(2-bromoethyl)-4-pentan-2-yl-1,4-diazepane
CID 107887476
3-[4-(2-methylbutyl)piperazin-1-yl]propanoic acid
CID 62104961
ethane;4-(2-methylbutyl)morpholine
CID 142525427
3-(2-bromoethyl)-1-(2-methylbutyl)piperidine
CID 80691877
1-(2-cyclobutyloxyethyl)-4-(2-methylbutyl)piperazine
CID 156794849
1-(2-methylbutyl)azocan-5-amine
CID 138578354
1-(2-bromoethyl)-4-propan-2-ylpiperazine
CID 53415431
1-ethyl-3-(2-methylbutyl)imidazolidine
CID 140603347

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromoethyl)-4-(2-methylbutyl)-1,4-diazepane?
The IUPAC name of 1-(2-bromoethyl)-4-(2-methylbutyl)-1,4-diazepane (CID 80667299) is 1-(2-bromoethyl)-4-(2-methylbutyl)-1,4-diazepane.
What is the SMILES notation for 1-(2-bromoethyl)-4-(2-methylbutyl)-1,4-diazepane?
The canonical SMILES for 1-(2-bromoethyl)-4-(2-methylbutyl)-1,4-diazepane is CCC(C)CN1CCCN(CCBr)CC1.
What is the InChIKey of 1-(2-bromoethyl)-4-(2-methylbutyl)-1,4-diazepane?
The InChIKey is WFZBAABCVRXLPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25BrN2/c1-3-12(2)11-15-7-4-6-14(8-5-13)9-10-15/h12H,3-11H2,1-2H3.
What are the key properties of 1-(2-bromoethyl)-4-(2-methylbutyl)-1,4-diazepane?
1-(2-bromoethyl)-4-(2-methylbutyl)-1,4-diazepane has a molecular weight of 277.25 g/mol, XLogP of 2.44, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromoethyl)-4-(2-methylbutyl)-1,4-diazepane is sourced from PubChem (CID 80667299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).