1-(5-bromo-2-methylphenyl)-1,4-diazepane

C12H17BrN2 — CID 64943208

IUPAC1-(5-bromo-2-methylphenyl)-1,4-diazepane
SMILESCc1ccc(Br)cc1N1CCCNCC1
InChIInChI=1S/C12H17BrN2/c1-10-3-4-11(13)9-12(10)15-7-2-5-14-6-8-15/h3-4,9,14H,2,5-8H2,1H3
InChIKeyFYOIHNIRLKOWLU-UHFFFAOYSA-N
MW269.19 g/mol
LogP2.56
Rot. Bonds1

About 1-(5-bromo-2-methylphenyl)-1,4-diazepane

1-(5-bromo-2-methylphenyl)-1,4-diazepane (PubChem CID 64943208) has the molecular formula C12H17BrN2 and a molecular weight of 269.19 g/mol. Its IUPAC name is 1-(5-bromo-2-methylphenyl)-1,4-diazepane.

Molecular Properties

Compound Name1-(5-bromo-2-methylphenyl)-1,4-diazepane
PubChem CID64943208
Molecular FormulaC12H17BrN2
Molecular Weight269.19 g/mol
Exact Mass268.06
IUPAC Name1-(5-bromo-2-methylphenyl)-1,4-diazepane
SMILESCc1ccc(Br)cc1N1CCCNCC1
InChIInChI=1S/C12H17BrN2/c1-10-3-4-11(13)9-12(10)15-7-2-5-14-6-8-15/h3-4,9,14H,2,5-8H2,1H3
InChIKeyFYOIHNIRLKOWLU-UHFFFAOYSA-N
XLogP2.56
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.19
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-(5-bromo-2-methylphenyl)-1,4-diazepane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(5-bromo-2-chlorophenyl)-1,4-diazepane
CID 64949592
10-(5-bromo-2-methylphenyl)-6,10-diazaspiro[4.6]undecane
CID 64942821
1-(5-bromo-2-methylphenyl)-3-tert-butyl-1,4-diazepane
CID 64943015
1-(5-chloro-2-methylphenyl)piperazine
CID 693767
(4-methyl-3-piperazin-1-ylphenyl)methanol
CID 84779191
1-(4,5-difluoro-2-methylphenyl)piperazine
CID 84782277
1-(4-bromo-2-methylphenyl)piperidine
CID 66800775
1-(2-bromo-4-chlorophenyl)-1,4-diazepane
CID 81272279
4-(1,4-diazepan-1-yl)-3-methylbenzoic acid
CID 63212719
2,4-dimethyl-5-piperazin-1-ylaniline
CID 4738791
1-[2-bromo-4-(1-fluoroethyl)phenyl]-1,4-diazepane
CID 115053441
tert-butyl 4-bromo-2-piperazin-1-ylbenzoate
CID 101495798

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-methylphenyl)-1,4-diazepane?
The IUPAC name of 1-(5-bromo-2-methylphenyl)-1,4-diazepane (CID 64943208) is 1-(5-bromo-2-methylphenyl)-1,4-diazepane.
What is the SMILES notation for 1-(5-bromo-2-methylphenyl)-1,4-diazepane?
The canonical SMILES for 1-(5-bromo-2-methylphenyl)-1,4-diazepane is Cc1ccc(Br)cc1N1CCCNCC1.
What is the InChIKey of 1-(5-bromo-2-methylphenyl)-1,4-diazepane?
The InChIKey is FYOIHNIRLKOWLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2/c1-10-3-4-11(13)9-12(10)15-7-2-5-14-6-8-15/h3-4,9,14H,2,5-8H2,1H3.
What are the key properties of 1-(5-bromo-2-methylphenyl)-1,4-diazepane?
1-(5-bromo-2-methylphenyl)-1,4-diazepane has a molecular weight of 269.19 g/mol, XLogP of 2.56, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-methylphenyl)-1,4-diazepane is sourced from PubChem (CID 64943208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).