1-(4-chloro-2-methylphenyl)-4-methyl-1,5-diazocane

C14H21ClN2 — CID 117014587

IUPAC1-(4-chloro-2-methylphenyl)-4-methyl-1,5-diazocane
SMILESCc1cc(Cl)ccc1N1CCCNC(C)CC1
InChIInChI=1S/C14H21ClN2/c1-11-10-13(15)4-5-14(11)17-8-3-7-16-12(2)6-9-17/h4-5,10,12,16H,3,6-9H2,1-2H3
InChIKeyVGRVQBHGKLXVRH-UHFFFAOYSA-N
MW252.79 g/mol
LogP3.23
Rot. Bonds1

About 1-(4-chloro-2-methylphenyl)-4-methyl-1,5-diazocane

1-(4-chloro-2-methylphenyl)-4-methyl-1,5-diazocane (PubChem CID 117014587) has the molecular formula C14H21ClN2 and a molecular weight of 252.79 g/mol. Its IUPAC name is 1-(4-chloro-2-methylphenyl)-4-methyl-1,5-diazocane.

Molecular Properties

Compound Name1-(4-chloro-2-methylphenyl)-4-methyl-1,5-diazocane
PubChem CID117014587
Molecular FormulaC14H21ClN2
Molecular Weight252.79 g/mol
Exact Mass252.14
IUPAC Name1-(4-chloro-2-methylphenyl)-4-methyl-1,5-diazocane
SMILESCc1cc(Cl)ccc1N1CCCNC(C)CC1
InChIInChI=1S/C14H21ClN2/c1-11-10-13(15)4-5-14(11)17-8-3-7-16-12(2)6-9-17/h4-5,10,12,16H,3,6-9H2,1-2H3
InChIKeyVGRVQBHGKLXVRH-UHFFFAOYSA-N
XLogP3.23
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.79
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-fluoro-5-methylphenyl)-4-methyl-1,5-diazocane
CID 55031715
1-(4-chloro-2-methylphenyl)-3-ethyl-1,4-diazepane
CID 114256615
1-(2-chlorophenyl)-4-methyl-1,5-diazocane
CID 117014582
1-(2,5-difluoro-4-methylphenyl)-4-methyl-1,5-diazocane
CID 103587201
2-[1-(4-chloro-2-methylphenyl)piperidin-4-yl]ethanamine
CID 82298380
1-(2,3-difluorophenyl)-4-methyl-1,5-diazocane
CID 55149225
1-(4-chloro-2-methylphenyl)-2-methylpyrrolidine
CID 146272450
(3S)-1-(2,4-dichlorophenyl)-3-methylpiperazine
CID 24763526
N-[[1-(4-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]propan-2-amine
CID 62511752
methyl 1-(4-chloro-2-methylphenyl)piperidine-3-carboxylate
CID 117028082
2-[1-(4-chloro-2-methylphenyl)pyrrolidin-3-yl]ethanol
CID 117028465
1-(4-chloro-2-methylphenyl)-N,3,3-trimethylpiperidin-4-amine
CID 117024465

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-methylphenyl)-4-methyl-1,5-diazocane?
The IUPAC name of 1-(4-chloro-2-methylphenyl)-4-methyl-1,5-diazocane (CID 117014587) is 1-(4-chloro-2-methylphenyl)-4-methyl-1,5-diazocane.
What is the SMILES notation for 1-(4-chloro-2-methylphenyl)-4-methyl-1,5-diazocane?
The canonical SMILES for 1-(4-chloro-2-methylphenyl)-4-methyl-1,5-diazocane is Cc1cc(Cl)ccc1N1CCCNC(C)CC1.
What is the InChIKey of 1-(4-chloro-2-methylphenyl)-4-methyl-1,5-diazocane?
The InChIKey is VGRVQBHGKLXVRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2/c1-11-10-13(15)4-5-14(11)17-8-3-7-16-12(2)6-9-17/h4-5,10,12,16H,3,6-9H2,1-2H3.
What are the key properties of 1-(4-chloro-2-methylphenyl)-4-methyl-1,5-diazocane?
1-(4-chloro-2-methylphenyl)-4-methyl-1,5-diazocane has a molecular weight of 252.79 g/mol, XLogP of 3.23, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-methylphenyl)-4-methyl-1,5-diazocane is sourced from PubChem (CID 117014587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).