1-(cyclopentylmethyl)-3-methyl-1,5,9-triazacyclododecane

C16H33N3 — CID 175833983

IUPAC1-(cyclopentylmethyl)-3-methyl-1,5,9-triazacyclododecane
SMILESCC1CNCCCNCCCN(CC2CCCC2)C1
InChIInChI=1S/C16H33N3/c1-15-12-18-9-4-8-17-10-5-11-19(13-15)14-16-6-2-3-7-16/h15-18H,2-14H2,1H3
InChIKeyXMRYJTZDBVLSDU-UHFFFAOYSA-N
MW267.46 g/mol
LogP2.09
Rot. Bonds2

About 1-(cyclopentylmethyl)-3-methyl-1,5,9-triazacyclododecane

1-(cyclopentylmethyl)-3-methyl-1,5,9-triazacyclododecane (PubChem CID 175833983) has the molecular formula C16H33N3 and a molecular weight of 267.46 g/mol. Its IUPAC name is 1-(cyclopentylmethyl)-3-methyl-1,5,9-triazacyclododecane.

Molecular Properties

Compound Name1-(cyclopentylmethyl)-3-methyl-1,5,9-triazacyclododecane
PubChem CID175833983
Molecular FormulaC16H33N3
Molecular Weight267.46 g/mol
Exact Mass267.27
IUPAC Name1-(cyclopentylmethyl)-3-methyl-1,5,9-triazacyclododecane
SMILESCC1CNCCCNCCCN(CC2CCCC2)C1
InChIInChI=1S/C16H33N3/c1-15-12-18-9-4-8-17-10-5-11-19(13-15)14-16-6-2-3-7-16/h15-18H,2-14H2,1H3
InChIKeyXMRYJTZDBVLSDU-UHFFFAOYSA-N
XLogP2.09
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.46
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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3-[(3-methylpiperidin-1-yl)methyl]azepane
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(3S)-3-methyl-1-[[(3S)-piperidin-3-yl]methyl]piperidine
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(3S)-3-methyl-1-[[(3R)-pyrrolidin-3-yl]methyl]piperidine
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6-methyl-4-(piperidin-3-ylmethyl)-1,4-thiazepane;hydrochloride
CID 120853474
6-methyl-1-(oxolan-3-ylmethyl)-1,4-diazepane
CID 62824558
1-(cyclopentylmethyl)-3-methylazetidine;ethane
CID 170635861
3-methyl-1-[(4-methylcyclohexyl)methyl]-1,4-diazepane
CID 64951574
6-methyl-1-[(2-methylcyclopentyl)methyl]-1,4-diazepane
CID 107420452
3-methyl-1-(piperidin-3-ylmethyl)piperidin-4-ol;hydrochloride
CID 120848616
3-[(3,4-dimethylpyrrolidin-1-yl)methyl]piperidine
CID 79187862

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopentylmethyl)-3-methyl-1,5,9-triazacyclododecane?
The IUPAC name of 1-(cyclopentylmethyl)-3-methyl-1,5,9-triazacyclododecane (CID 175833983) is 1-(cyclopentylmethyl)-3-methyl-1,5,9-triazacyclododecane.
What is the SMILES notation for 1-(cyclopentylmethyl)-3-methyl-1,5,9-triazacyclododecane?
The canonical SMILES for 1-(cyclopentylmethyl)-3-methyl-1,5,9-triazacyclododecane is CC1CNCCCNCCCN(CC2CCCC2)C1.
What is the InChIKey of 1-(cyclopentylmethyl)-3-methyl-1,5,9-triazacyclododecane?
The InChIKey is XMRYJTZDBVLSDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33N3/c1-15-12-18-9-4-8-17-10-5-11-19(13-15)14-16-6-2-3-7-16/h15-18H,2-14H2,1H3.
What are the key properties of 1-(cyclopentylmethyl)-3-methyl-1,5,9-triazacyclododecane?
1-(cyclopentylmethyl)-3-methyl-1,5,9-triazacyclododecane has a molecular weight of 267.46 g/mol, XLogP of 2.09, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopentylmethyl)-3-methyl-1,5,9-triazacyclododecane is sourced from PubChem (CID 175833983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).