1-[2-(4-bromophenyl)propyl]-1,4-diazepane

C14H21BrN2 — CID 82094588

IUPAC1-[2-(4-bromophenyl)propyl]-1,4-diazepane
SMILESCC(CN1CCCNCC1)c1ccc(Br)cc1
InChIInChI=1S/C14H21BrN2/c1-12(13-3-5-14(15)6-4-13)11-17-9-2-7-16-8-10-17/h3-6,12,16H,2,7-11H2,1H3
InChIKeyOKIXYQNKWIGPOM-UHFFFAOYSA-N
MW297.24 g/mol
LogP2.85
Rot. Bonds3

About 1-[2-(4-bromophenyl)propyl]-1,4-diazepane

1-[2-(4-bromophenyl)propyl]-1,4-diazepane (PubChem CID 82094588) has the molecular formula C14H21BrN2 and a molecular weight of 297.24 g/mol. Its IUPAC name is 1-[2-(4-bromophenyl)propyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[2-(4-bromophenyl)propyl]-1,4-diazepane
PubChem CID82094588
Molecular FormulaC14H21BrN2
Molecular Weight297.24 g/mol
Exact Mass296.09
IUPAC Name1-[2-(4-bromophenyl)propyl]-1,4-diazepane
SMILESCC(CN1CCCNCC1)c1ccc(Br)cc1
InChIInChI=1S/C14H21BrN2/c1-12(13-3-5-14(15)6-4-13)11-17-9-2-7-16-8-10-17/h3-6,12,16H,2,7-11H2,1H3
InChIKeyOKIXYQNKWIGPOM-UHFFFAOYSA-N
XLogP2.85
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.24
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-(4-fluorophenyl)propyl]-1,4-diazepane;hydrochloride
CID 120834349
1-[2-(4-propan-2-ylphenyl)propyl]piperazine
CID 82295556
1-[2-(4-ethylphenyl)propyl]piperazine
CID 82289918
N-[(1S)-1-(4-bromophenyl)ethyl]-2-(1,4-diazepan-1-yl)acetamide
CID 81359839
1-[1-(4-bromophenyl)ethyl]-1,4-diazepane
CID 3804536
1-[2-(2-methoxyphenyl)propyl]-1,4-diazepane
CID 82086944
1-[bis(4-bromophenyl)methyl]-1,4-diazepane
CID 3760339
1-(4-bromophenyl)-N,N-dimethyl-3-piperazin-1-ylpropan-1-amine
CID 116909752
1-[2-(4-fluoro-3-methylphenyl)propyl]piperazine
CID 82291713
1-[2-(3-methylphenyl)propyl]piperazine
CID 82509212
1-[(2R)-2-pyridin-3-ylpropyl]piperazine
CID 67593511
1-[2-(4-propan-2-ylphenyl)ethyl]-1,4-diazepane
CID 82086321

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromophenyl)propyl]-1,4-diazepane?
The IUPAC name of 1-[2-(4-bromophenyl)propyl]-1,4-diazepane (CID 82094588) is 1-[2-(4-bromophenyl)propyl]-1,4-diazepane.
What is the SMILES notation for 1-[2-(4-bromophenyl)propyl]-1,4-diazepane?
The canonical SMILES for 1-[2-(4-bromophenyl)propyl]-1,4-diazepane is CC(CN1CCCNCC1)c1ccc(Br)cc1.
What is the InChIKey of 1-[2-(4-bromophenyl)propyl]-1,4-diazepane?
The InChIKey is OKIXYQNKWIGPOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2/c1-12(13-3-5-14(15)6-4-13)11-17-9-2-7-16-8-10-17/h3-6,12,16H,2,7-11H2,1H3.
What are the key properties of 1-[2-(4-bromophenyl)propyl]-1,4-diazepane?
1-[2-(4-bromophenyl)propyl]-1,4-diazepane has a molecular weight of 297.24 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromophenyl)propyl]-1,4-diazepane is sourced from PubChem (CID 82094588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).