1-(2-bromoethyl)-4-pentan-2-yl-1,4-diazepane

C12H25BrN2 — CID 107887476

IUPAC1-(2-bromoethyl)-4-pentan-2-yl-1,4-diazepane
SMILESCCCC(C)N1CCCN(CCBr)CC1
InChIInChI=1S/C12H25BrN2/c1-3-5-12(2)15-8-4-7-14(9-6-13)10-11-15/h12H,3-11H2,1-2H3
InChIKeyGFQRRWBTMHMQAL-UHFFFAOYSA-N
MW277.25 g/mol
LogP2.58
Rot. Bonds5

About 1-(2-bromoethyl)-4-pentan-2-yl-1,4-diazepane

1-(2-bromoethyl)-4-pentan-2-yl-1,4-diazepane (PubChem CID 107887476) has the molecular formula C12H25BrN2 and a molecular weight of 277.25 g/mol. Its IUPAC name is 1-(2-bromoethyl)-4-pentan-2-yl-1,4-diazepane.

Molecular Properties

Compound Name1-(2-bromoethyl)-4-pentan-2-yl-1,4-diazepane
PubChem CID107887476
Molecular FormulaC12H25BrN2
Molecular Weight277.25 g/mol
Exact Mass276.12
IUPAC Name1-(2-bromoethyl)-4-pentan-2-yl-1,4-diazepane
SMILESCCCC(C)N1CCCN(CCBr)CC1
InChIInChI=1S/C12H25BrN2/c1-3-5-12(2)15-8-4-7-14(9-6-13)10-11-15/h12H,3-11H2,1-2H3
InChIKeyGFQRRWBTMHMQAL-UHFFFAOYSA-N
XLogP2.58
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 ≤ 52.58
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-chloroethyl)-4-pentan-2-yl-1,4-diazepane
CID 107887374
3-(4-pentan-2-yl-1,4-diazepan-1-yl)propan-1-amine
CID 107895614
1-(2-bromoethyl)-4-propan-2-ylpiperazine
CID 53415431
1-methyl-4-[(2R)-pentan-2-yl]piperazine
CID 97304611
1-(2-bromoethyl)-4-pentyl-1,4-diazepane
CID 80668234
1-(2-bromoethyl)-4-(2-methylbutyl)-1,4-diazepane
CID 80667299
2-(4-pentan-2-ylpiperazin-1-yl)propan-1-amine
CID 107895642
1-heptan-2-yl-4-methyl-1,4-diazepane
CID 146200465
4-(4-propylpiperazin-1-yl)pentan-1-amine
CID 62423620
1-heptan-2-yl-4-methylpiperazine;1-methyl-4-pentylpiperazine
CID 143197605
2-[[4-(2-bromoethyl)-1,4-diazepan-1-yl]methyl]-4-propan-2-ylmorpholine
CID 80667744
1-(2-bromoethyl)-4-(2-methylbutyl)piperazine
CID 80674253

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromoethyl)-4-pentan-2-yl-1,4-diazepane?
The IUPAC name of 1-(2-bromoethyl)-4-pentan-2-yl-1,4-diazepane (CID 107887476) is 1-(2-bromoethyl)-4-pentan-2-yl-1,4-diazepane.
What is the SMILES notation for 1-(2-bromoethyl)-4-pentan-2-yl-1,4-diazepane?
The canonical SMILES for 1-(2-bromoethyl)-4-pentan-2-yl-1,4-diazepane is CCCC(C)N1CCCN(CCBr)CC1.
What is the InChIKey of 1-(2-bromoethyl)-4-pentan-2-yl-1,4-diazepane?
The InChIKey is GFQRRWBTMHMQAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25BrN2/c1-3-5-12(2)15-8-4-7-14(9-6-13)10-11-15/h12H,3-11H2,1-2H3.
What are the key properties of 1-(2-bromoethyl)-4-pentan-2-yl-1,4-diazepane?
1-(2-bromoethyl)-4-pentan-2-yl-1,4-diazepane has a molecular weight of 277.25 g/mol, XLogP of 2.58, 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-pentan-2-yl-1,4-diazepane is sourced from PubChem (CID 107887476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).