1-[(3-methoxyphenyl)methyl]-3-methyl-1,5-diazocane

C15H24N2O — CID 54980333

IUPAC1-[(3-methoxyphenyl)methyl]-3-methyl-1,5-diazocane
SMILESCOc1cccc(CN2CCCNCC(C)C2)c1
InChIInChI=1S/C15H24N2O/c1-13-10-16-7-4-8-17(11-13)12-14-5-3-6-15(9-14)18-2/h3,5-6,9,13,16H,4,7-8,10-12H2,1-2H3
InChIKeyRQEGLUNJXBPATE-UHFFFAOYSA-N
MW248.37 g/mol
LogP2.13
Rot. Bonds3

About 1-[(3-methoxyphenyl)methyl]-3-methyl-1,5-diazocane

1-[(3-methoxyphenyl)methyl]-3-methyl-1,5-diazocane (PubChem CID 54980333) has the molecular formula C15H24N2O and a molecular weight of 248.37 g/mol. Its IUPAC name is 1-[(3-methoxyphenyl)methyl]-3-methyl-1,5-diazocane.

Molecular Properties

Compound Name1-[(3-methoxyphenyl)methyl]-3-methyl-1,5-diazocane
PubChem CID54980333
Molecular FormulaC15H24N2O
Molecular Weight248.37 g/mol
Exact Mass248.19
IUPAC Name1-[(3-methoxyphenyl)methyl]-3-methyl-1,5-diazocane
SMILESCOc1cccc(CN2CCCNCC(C)C2)c1
InChIInChI=1S/C15H24N2O/c1-13-10-16-7-4-8-17(11-13)12-14-5-3-6-15(9-14)18-2/h3,5-6,9,13,16H,4,7-8,10-12H2,1-2H3
InChIKeyRQEGLUNJXBPATE-UHFFFAOYSA-N
XLogP2.13
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 64858406
3-[(3-methoxyphenyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonane
CID 67380464
1-[(3-methoxyphenyl)methyl]-3,5-dimethylpiperazine
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3-(bromomethyl)-1-[(3-methoxyphenyl)methyl]piperidine
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(3R)-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-ol
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(3R)-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-amine
CID 24904638
1-[(3-methoxyphenyl)methyl]-N-methylpyrrolidin-3-amine
CID 61029194
1-[(3-methoxyphenyl)methyl]piperidine-3,4-dicarboxylic acid
CID 115918664
2-benzyl-5-[(3-methoxyphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 155875929
1-[1-[(3-methoxyphenyl)methyl]piperidin-3-yl]-N-methylethanamine
CID 63852701
azepan-1-yl-[1-[(3-methoxyphenyl)methyl]piperidin-3-yl]methanone
CID 3796866
1-[(3-methoxyphenyl)methyl]piperidine;phenylmethanamine
CID 174819320

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methoxyphenyl)methyl]-3-methyl-1,5-diazocane?
The IUPAC name of 1-[(3-methoxyphenyl)methyl]-3-methyl-1,5-diazocane (CID 54980333) is 1-[(3-methoxyphenyl)methyl]-3-methyl-1,5-diazocane.
What is the SMILES notation for 1-[(3-methoxyphenyl)methyl]-3-methyl-1,5-diazocane?
The canonical SMILES for 1-[(3-methoxyphenyl)methyl]-3-methyl-1,5-diazocane is COc1cccc(CN2CCCNCC(C)C2)c1.
What is the InChIKey of 1-[(3-methoxyphenyl)methyl]-3-methyl-1,5-diazocane?
The InChIKey is RQEGLUNJXBPATE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O/c1-13-10-16-7-4-8-17(11-13)12-14-5-3-6-15(9-14)18-2/h3,5-6,9,13,16H,4,7-8,10-12H2,1-2H3.
What are the key properties of 1-[(3-methoxyphenyl)methyl]-3-methyl-1,5-diazocane?
1-[(3-methoxyphenyl)methyl]-3-methyl-1,5-diazocane has a molecular weight of 248.37 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methoxyphenyl)methyl]-3-methyl-1,5-diazocane is sourced from PubChem (CID 54980333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).