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

C12H25BrN2 — CID 80668234

IUPAC1-(2-bromoethyl)-4-pentyl-1,4-diazepane
SMILESCCCCCN1CCCN(CCBr)CC1
InChIInChI=1S/C12H25BrN2/c1-2-3-4-7-14-8-5-9-15(10-6-13)12-11-14/h2-12H2,1H3
InChIKeyWYFGTHXYSBVFSB-UHFFFAOYSA-N
MW277.25 g/mol
LogP2.58
Rot. Bonds6

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

1-(2-bromoethyl)-4-pentyl-1,4-diazepane (PubChem CID 80668234) has the molecular formula C12H25BrN2 and a molecular weight of 277.25 g/mol. Its IUPAC name is 1-(2-bromoethyl)-4-pentyl-1,4-diazepane.

Molecular Properties

Compound Name1-(2-bromoethyl)-4-pentyl-1,4-diazepane
PubChem CID80668234
Molecular FormulaC12H25BrN2
Molecular Weight277.25 g/mol
Exact Mass276.12
IUPAC Name1-(2-bromoethyl)-4-pentyl-1,4-diazepane
SMILESCCCCCN1CCCN(CCBr)CC1
InChIInChI=1S/C12H25BrN2/c1-2-3-4-7-14-8-5-9-15(10-6-13)12-11-14/h2-12H2,1H3
InChIKeyWYFGTHXYSBVFSB-UHFFFAOYSA-N
XLogP2.58
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.25
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-bromoethyl)-4-dodecylpiperazine
CID 80675071
1,4,7,10-tetraheptyl-1,4,7,10-tetrazacyclotridecane
CID 24824731
1-heptylazetidine
CID 134402356
1-butylazetidine;ethane
CID 143628082
ethane;1-nonylpiperidine
CID 177011009
1,4,7-tridodecyl-1,4,7-triazonane
CID 66887116
1-octylaziridine
CID 544653
4-(4-pentyl-1,4-diazepan-1-yl)butan-1-amine
CID 43252830
ethane;1-methyl-4-pentylpiperazine
CID 145099418
1-octylazonane
CID 20533821
1-dodecylazepane
CID 3366129
1-decylpiperidine
CID 4649960

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromoethyl)-4-pentyl-1,4-diazepane?
The IUPAC name of 1-(2-bromoethyl)-4-pentyl-1,4-diazepane (CID 80668234) is 1-(2-bromoethyl)-4-pentyl-1,4-diazepane.
What is the SMILES notation for 1-(2-bromoethyl)-4-pentyl-1,4-diazepane?
The canonical SMILES for 1-(2-bromoethyl)-4-pentyl-1,4-diazepane is CCCCCN1CCCN(CCBr)CC1.
What is the InChIKey of 1-(2-bromoethyl)-4-pentyl-1,4-diazepane?
The InChIKey is WYFGTHXYSBVFSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25BrN2/c1-2-3-4-7-14-8-5-9-15(10-6-13)12-11-14/h2-12H2,1H3.
What are the key properties of 1-(2-bromoethyl)-4-pentyl-1,4-diazepane?
1-(2-bromoethyl)-4-pentyl-1,4-diazepane has a molecular weight of 277.25 g/mol, XLogP of 2.58, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromoethyl)-4-pentyl-1,4-diazepane is sourced from PubChem (CID 80668234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).