1-[1-(4-bromophenyl)ethyl]-1,4-diazepane

C13H19BrN2 — CID 3804536

IUPAC1-[1-(4-bromophenyl)ethyl]-1,4-diazepane
SMILESCC(c1ccc(Br)cc1)N1CCCNCC1
InChIInChI=1S/C13H19BrN2/c1-11(12-3-5-13(14)6-4-12)16-9-2-7-15-8-10-16/h3-6,11,15H,2,7-10H2,1H3
InChIKeyLCGXJKRBMXDNOM-UHFFFAOYSA-N
MW283.21 g/mol
LogP2.81
Rot. Bonds2

About 1-[1-(4-bromophenyl)ethyl]-1,4-diazepane

1-[1-(4-bromophenyl)ethyl]-1,4-diazepane (PubChem CID 3804536) has the molecular formula C13H19BrN2 and a molecular weight of 283.21 g/mol. Its IUPAC name is 1-[1-(4-bromophenyl)ethyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[1-(4-bromophenyl)ethyl]-1,4-diazepane
PubChem CID3804536
Molecular FormulaC13H19BrN2
Molecular Weight283.21 g/mol
Exact Mass282.07
IUPAC Name1-[1-(4-bromophenyl)ethyl]-1,4-diazepane
SMILESCC(c1ccc(Br)cc1)N1CCCNCC1
InChIInChI=1S/C13H19BrN2/c1-11(12-3-5-13(14)6-4-12)16-9-2-7-15-8-10-16/h3-6,11,15H,2,7-10H2,1H3
InChIKeyLCGXJKRBMXDNOM-UHFFFAOYSA-N
XLogP2.81
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.21
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[1-(4-bromophenyl)ethyl]pyrrolidine
CID 12738008
4-[1-(1,4-diazepan-1-yl)ethyl]phenol
CID 61057495
1-[bis(4-bromophenyl)methyl]-1,4-diazepane
CID 3760339
1-[1-(4-bromophenyl)ethyl]pyrrolidine;hydrochloride
CID 119032014
1-(1-naphthalen-2-ylethyl)-1,4-diazepane
CID 61058086
2-[1-(4-bromophenyl)ethyl]-2,8-diazaspiro[5.5]undecane
CID 102849380
1-[(1S)-1-phenylethyl]piperazine;dihydrochloride
CID 57383523
1-[2-(4-bromophenyl)propyl]-1,4-diazepane
CID 82094588
1-[(1R)-1-(3-bromo-4-fluorophenyl)ethyl]piperazine;hydrochloride
CID 171168635
1-[1-[4-(4-fluorophenyl)phenyl]ethyl]piperazine
CID 22760403
1-[(1R)-1-(4-methoxyphenyl)ethyl]piperazine
CID 7047764
4-[(1R)-1-piperazin-1-ylethyl]benzonitrile
CID 93464434

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-bromophenyl)ethyl]-1,4-diazepane?
The IUPAC name of 1-[1-(4-bromophenyl)ethyl]-1,4-diazepane (CID 3804536) is 1-[1-(4-bromophenyl)ethyl]-1,4-diazepane.
What is the SMILES notation for 1-[1-(4-bromophenyl)ethyl]-1,4-diazepane?
The canonical SMILES for 1-[1-(4-bromophenyl)ethyl]-1,4-diazepane is CC(c1ccc(Br)cc1)N1CCCNCC1.
What is the InChIKey of 1-[1-(4-bromophenyl)ethyl]-1,4-diazepane?
The InChIKey is LCGXJKRBMXDNOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2/c1-11(12-3-5-13(14)6-4-12)16-9-2-7-15-8-10-16/h3-6,11,15H,2,7-10H2,1H3.
What are the key properties of 1-[1-(4-bromophenyl)ethyl]-1,4-diazepane?
1-[1-(4-bromophenyl)ethyl]-1,4-diazepane has a molecular weight of 283.21 g/mol, XLogP of 2.81, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-bromophenyl)ethyl]-1,4-diazepane is sourced from PubChem (CID 3804536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).