1-(2-bromophenyl)-2-methyl-1,5-diazocane

C13H19BrN2 — CID 117014767

IUPAC1-(2-bromophenyl)-2-methyl-1,5-diazocane
SMILESCC1CCNCCCN1c1ccccc1Br
InChIInChI=1S/C13H19BrN2/c1-11-7-9-15-8-4-10-16(11)13-6-3-2-5-12(13)14/h2-3,5-6,11,15H,4,7-10H2,1H3
InChIKeyVACUDARMBWWXQK-UHFFFAOYSA-N
MW283.21 g/mol
LogP3.03
Rot. Bonds1

About 1-(2-bromophenyl)-2-methyl-1,5-diazocane

1-(2-bromophenyl)-2-methyl-1,5-diazocane (PubChem CID 117014767) has the molecular formula C13H19BrN2 and a molecular weight of 283.21 g/mol. Its IUPAC name is 1-(2-bromophenyl)-2-methyl-1,5-diazocane.

Molecular Properties

Compound Name1-(2-bromophenyl)-2-methyl-1,5-diazocane
PubChem CID117014767
Molecular FormulaC13H19BrN2
Molecular Weight283.21 g/mol
Exact Mass282.07
IUPAC Name1-(2-bromophenyl)-2-methyl-1,5-diazocane
SMILESCC1CCNCCCN1c1ccccc1Br
InChIInChI=1S/C13H19BrN2/c1-11-7-9-15-8-4-10-16(11)13-6-3-2-5-12(13)14/h2-3,5-6,11,15H,4,7-10H2,1H3
InChIKeyVACUDARMBWWXQK-UHFFFAOYSA-N
XLogP3.03
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.21
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 118878859
1-(2,4-dimethoxyphenyl)-2-methyl-1,5-diazocane
CID 117014759
1-(2,5-dimethoxyphenyl)-2-methyl-1,5-diazocane
CID 117014758
1-(4-bromo-2-methylphenyl)-7-methyl-1,4-diazepane
CID 82307445
1-(2-bromophenyl)-2,3-dimethylpiperidin-4-amine
CID 79396789
5-(2-methylpiperidin-1-yl)-1,2,3,4-tetrahydroisoquinoline
CID 81214550
1-(2-bromophenyl)-4-piperidin-3-ylpiperazine
CID 117026187
1-(2-bromophenyl)-2-ethenylpiperazine
CID 11587059
(2-bromophenyl)-(2-methyl-1,4-diazepan-1-yl)methanone
CID 82251844
1-(3-bromo-4-methylphenyl)-2-methyl-1,4-diazepane
CID 82307433
3-[2-(2-methylpyrrolidin-1-yl)phenyl]propan-1-ol
CID 69333392
[2-[(2S)-2-methylpiperidin-1-yl]phenyl]methanamine
CID 26871970

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)-2-methyl-1,5-diazocane?
The IUPAC name of 1-(2-bromophenyl)-2-methyl-1,5-diazocane (CID 117014767) is 1-(2-bromophenyl)-2-methyl-1,5-diazocane.
What is the SMILES notation for 1-(2-bromophenyl)-2-methyl-1,5-diazocane?
The canonical SMILES for 1-(2-bromophenyl)-2-methyl-1,5-diazocane is CC1CCNCCCN1c1ccccc1Br.
What is the InChIKey of 1-(2-bromophenyl)-2-methyl-1,5-diazocane?
The InChIKey is VACUDARMBWWXQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2/c1-11-7-9-15-8-4-10-16(11)13-6-3-2-5-12(13)14/h2-3,5-6,11,15H,4,7-10H2,1H3.
What are the key properties of 1-(2-bromophenyl)-2-methyl-1,5-diazocane?
1-(2-bromophenyl)-2-methyl-1,5-diazocane has a molecular weight of 283.21 g/mol, XLogP of 3.03, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)-2-methyl-1,5-diazocane is sourced from PubChem (CID 117014767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).