1-(2-chlorophenyl)-4-methyl-1,5-diazocane

C13H19ClN2 — CID 117014582

IUPAC1-(2-chlorophenyl)-4-methyl-1,5-diazocane
SMILESCC1CCN(c2ccccc2Cl)CCCN1
InChIInChI=1S/C13H19ClN2/c1-11-7-10-16(9-4-8-15-11)13-6-3-2-5-12(13)14/h2-3,5-6,11,15H,4,7-10H2,1H3
InChIKeyMYSVYNDARYGPQF-UHFFFAOYSA-N
MW238.76 g/mol
LogP2.92
Rot. Bonds1

About 1-(2-chlorophenyl)-4-methyl-1,5-diazocane

1-(2-chlorophenyl)-4-methyl-1,5-diazocane (PubChem CID 117014582) has the molecular formula C13H19ClN2 and a molecular weight of 238.76 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-4-methyl-1,5-diazocane.

Molecular Properties

Compound Name1-(2-chlorophenyl)-4-methyl-1,5-diazocane
PubChem CID117014582
Molecular FormulaC13H19ClN2
Molecular Weight238.76 g/mol
Exact Mass238.12
IUPAC Name1-(2-chlorophenyl)-4-methyl-1,5-diazocane
SMILESCC1CCN(c2ccccc2Cl)CCCN1
InChIInChI=1S/C13H19ClN2/c1-11-7-10-16(9-4-8-15-11)13-6-3-2-5-12(13)14/h2-3,5-6,11,15H,4,7-10H2,1H3
InChIKeyMYSVYNDARYGPQF-UHFFFAOYSA-N
XLogP2.92
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.76
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,3-difluorophenyl)-4-methyl-1,5-diazocane
CID 55149225
1-(2-ethoxyphenyl)-4-methyl-1,5-diazocane
CID 54973542
1-(4-chloro-2-methylphenyl)-4-methyl-1,5-diazocane
CID 117014587
1-(2-chlorophenyl)piperazine;1-(2-chlorophenyl)piperidine;hydrochloride
CID 157420030
1-(2-chlorophenyl)-4-[[(2S)-pyrrolidin-2-yl]methyl]piperazine
CID 93022446
1-(2-fluoro-5-methylphenyl)-4-methyl-1,5-diazocane
CID 55031715
1-(2-chlorophenyl)piperazine
CID 162116490
1-(2-chloro-5-fluorophenyl)-3-methyl-1,4-diazepane
CID 107531575
1-(2-chlorophenyl)piperazine;dihydrochloride
CID 3018683
[4-(2-chlorophenyl)piperazin-1-yl]-pyrrolidin-2-ylmethanone;hydrochloride
CID 18545111
3-methyl-1-(2-propan-2-ylphenyl)-1,4-diazocane
CID 117016339
1-(2-chlorophenyl)piperidine-4-carbaldehyde
CID 143235350

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-4-methyl-1,5-diazocane?
The IUPAC name of 1-(2-chlorophenyl)-4-methyl-1,5-diazocane (CID 117014582) is 1-(2-chlorophenyl)-4-methyl-1,5-diazocane.
What is the SMILES notation for 1-(2-chlorophenyl)-4-methyl-1,5-diazocane?
The canonical SMILES for 1-(2-chlorophenyl)-4-methyl-1,5-diazocane is CC1CCN(c2ccccc2Cl)CCCN1.
What is the InChIKey of 1-(2-chlorophenyl)-4-methyl-1,5-diazocane?
The InChIKey is MYSVYNDARYGPQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2/c1-11-7-10-16(9-4-8-15-11)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-chlorophenyl)-4-methyl-1,5-diazocane?
1-(2-chlorophenyl)-4-methyl-1,5-diazocane has a molecular weight of 238.76 g/mol, XLogP of 2.92, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-4-methyl-1,5-diazocane is sourced from PubChem (CID 117014582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).