2-[[4-(2-bromoethyl)-1,4-diazepan-1-yl]methyl]-4-propan-2-ylmorpholine

C15H30BrN3O — CID 80667744

IUPAC2-[[4-(2-bromoethyl)-1,4-diazepan-1-yl]methyl]-4-propan-2-ylmorpholine
SMILESCC(C)N1CCOC(CN2CCCN(CCBr)CC2)C1
InChIInChI=1S/C15H30BrN3O/c1-14(2)19-10-11-20-15(13-19)12-18-6-3-5-17(7-4-16)8-9-18/h14-15H,3-13H2,1-2H3
InChIKeyUHZHSLDHHBEZJE-UHFFFAOYSA-N
MW348.33 g/mol
LogP1.50
Rot. Bonds5

About 2-[[4-(2-bromoethyl)-1,4-diazepan-1-yl]methyl]-4-propan-2-ylmorpholine

2-[[4-(2-bromoethyl)-1,4-diazepan-1-yl]methyl]-4-propan-2-ylmorpholine (PubChem CID 80667744) has the molecular formula C15H30BrN3O and a molecular weight of 348.33 g/mol. Its IUPAC name is 2-[[4-(2-bromoethyl)-1,4-diazepan-1-yl]methyl]-4-propan-2-ylmorpholine.

Molecular Properties

Compound Name2-[[4-(2-bromoethyl)-1,4-diazepan-1-yl]methyl]-4-propan-2-ylmorpholine
PubChem CID80667744
Molecular FormulaC15H30BrN3O
Molecular Weight348.33 g/mol
Exact Mass347.16
IUPAC Name2-[[4-(2-bromoethyl)-1,4-diazepan-1-yl]methyl]-4-propan-2-ylmorpholine
SMILESCC(C)N1CCOC(CN2CCCN(CCBr)CC2)C1
InChIInChI=1S/C15H30BrN3O/c1-14(2)19-10-11-20-15(13-19)12-18-6-3-5-17(7-4-16)8-9-18/h14-15H,3-13H2,1-2H3
InChIKeyUHZHSLDHHBEZJE-UHFFFAOYSA-N
XLogP1.50
TPSA18.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.33
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(4-propan-2-ylmorpholin-2-yl)methyl]-1,4-diazepan-1-yl]ethanamine
CID 64533682
(2S)-2-[[4-(2,2-dimethylpropyl)piperazin-1-yl]methyl]-4-propan-2-ylmorpholine
CID 153485962
4-[[(2R)-4-propan-2-ylmorpholin-2-yl]methyl]piperazine-1-sulfonamide
CID 124565728
8-[(4-propan-2-ylmorpholin-2-yl)methyl]-1,4-dioxa-8-azaspiro[4.5]decane
CID 78994145
1-[1-[(4-propan-2-ylmorpholin-2-yl)methyl]piperidin-3-yl]ethanone
CID 64532918
2-[[3-(chloromethyl)piperidin-1-yl]methyl]-4-propan-2-ylmorpholine
CID 64534748
1-piperazin-1-yl-3-[4-[(4-propan-2-ylmorpholin-2-yl)methyl]piperazin-1-yl]propan-1-one;trihydrochloride
CID 120983013
2-[1-[(4-propan-2-ylmorpholin-2-yl)methyl]piperidin-3-yl]ethanamine
CID 64532949
ethane;2-(methoxymethyl)-4-propan-2-ylmorpholine
CID 164585009
1-(2-bromoethyl)-4-propan-2-ylpiperazine
CID 53415431
methyl 1-[(4-propan-2-ylmorpholin-2-yl)methyl]piperidine-4-carboxylate
CID 64533750
4-methyl-1-[(4-propan-2-ylmorpholin-2-yl)methyl]piperidin-3-amine
CID 64532750

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-bromoethyl)-1,4-diazepan-1-yl]methyl]-4-propan-2-ylmorpholine?
The IUPAC name of 2-[[4-(2-bromoethyl)-1,4-diazepan-1-yl]methyl]-4-propan-2-ylmorpholine (CID 80667744) is 2-[[4-(2-bromoethyl)-1,4-diazepan-1-yl]methyl]-4-propan-2-ylmorpholine.
What is the SMILES notation for 2-[[4-(2-bromoethyl)-1,4-diazepan-1-yl]methyl]-4-propan-2-ylmorpholine?
The canonical SMILES for 2-[[4-(2-bromoethyl)-1,4-diazepan-1-yl]methyl]-4-propan-2-ylmorpholine is CC(C)N1CCOC(CN2CCCN(CCBr)CC2)C1.
What is the InChIKey of 2-[[4-(2-bromoethyl)-1,4-diazepan-1-yl]methyl]-4-propan-2-ylmorpholine?
The InChIKey is UHZHSLDHHBEZJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30BrN3O/c1-14(2)19-10-11-20-15(13-19)12-18-6-3-5-17(7-4-16)8-9-18/h14-15H,3-13H2,1-2H3.
What are the key properties of 2-[[4-(2-bromoethyl)-1,4-diazepan-1-yl]methyl]-4-propan-2-ylmorpholine?
2-[[4-(2-bromoethyl)-1,4-diazepan-1-yl]methyl]-4-propan-2-ylmorpholine has a molecular weight of 348.33 g/mol, XLogP of 1.50, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-bromoethyl)-1,4-diazepan-1-yl]methyl]-4-propan-2-ylmorpholine is sourced from PubChem (CID 80667744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).