11-methyl-3-(4-methylpentyl)-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene

C17H31N3 — CID 71596290

IUPAC11-methyl-3-(4-methylpentyl)-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene
SMILESCC(C)CCCC1CC2CCCC3CC(C)NC(=N1)N23
InChIInChI=1S/C17H31N3/c1-12(2)6-4-7-14-11-16-9-5-8-15-10-13(3)18-17(19-14)20(15)16/h12-16H,4-11H2,1-3H3,(H,18,19)
InChIKeyRHSVQMFZWASERP-UHFFFAOYSA-N
MW277.46 g/mol
LogP3.55
Rot. Bonds4

About 11-methyl-3-(4-methylpentyl)-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene

11-methyl-3-(4-methylpentyl)-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene (PubChem CID 71596290) has the molecular formula C17H31N3 and a molecular weight of 277.46 g/mol. Its IUPAC name is 11-methyl-3-(4-methylpentyl)-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene.

Molecular Properties

Compound Name11-methyl-3-(4-methylpentyl)-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene
PubChem CID71596290
Molecular FormulaC17H31N3
Molecular Weight277.46 g/mol
Exact Mass277.25
IUPAC Name11-methyl-3-(4-methylpentyl)-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene
SMILESCC(C)CCCC1CC2CCCC3CC(C)NC(=N1)N23
InChIInChI=1S/C17H31N3/c1-12(2)6-4-7-14-11-16-9-5-8-15-10-13(3)18-17(19-14)20(15)16/h12-16H,4-11H2,1-3H3,(H,18,19)
InChIKeyRHSVQMFZWASERP-UHFFFAOYSA-N
XLogP3.55
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.46
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

11-Methyl-3-nonyl-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene
CID 71595917
(3R,5S,9R,11S)-3,11-dibutyl-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene
CID 71596059
(3R,5S,9R,11S)-3,11-bis(4-methylpentyl)-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene
CID 71596060
(3R,5S,9R,11S)-3,11-di(nonyl)-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene
CID 71596095
(3R,5S,9R,11S)-3,11-dipentyl-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene
CID 71596330
3-Butyl-11-methyl-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene
CID 71596366
11-Methyl-3-pentyl-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene
CID 71596425
6-cyclohexyl-3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidine
CID 66634316
6-(2-methylpropyl)-3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidine
CID 141316067
6-(2-ethylhexyl)-3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidine
CID 141373624
4-N,6-N,1,2-tetramethyl-4-N,6-N-bis(2,2,6,6-tetramethylpiperidin-4-yl)-2H-1,3,5-triazine-4,6-diamine
CID 163704433
2,3-Dimethyl-1,2,3,4,4a,5,5a,6,7,8,10,10a-dodecahydropyrido[2,3-b][1,8]naphthyridine
CID 163826978

Frequently Asked Questions

What is the IUPAC name of 11-methyl-3-(4-methylpentyl)-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene?
The IUPAC name of 11-methyl-3-(4-methylpentyl)-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene (CID 71596290) is 11-methyl-3-(4-methylpentyl)-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene.
What is the SMILES notation for 11-methyl-3-(4-methylpentyl)-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene?
The canonical SMILES for 11-methyl-3-(4-methylpentyl)-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene is CC(C)CCCC1CC2CCCC3CC(C)NC(=N1)N23.
What is the InChIKey of 11-methyl-3-(4-methylpentyl)-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene?
The InChIKey is RHSVQMFZWASERP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N3/c1-12(2)6-4-7-14-11-16-9-5-8-15-10-13(3)18-17(19-14)20(15)16/h12-16H,4-11H2,1-3H3,(H,18,19).
What are the key properties of 11-methyl-3-(4-methylpentyl)-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene?
11-methyl-3-(4-methylpentyl)-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene has a molecular weight of 277.46 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-methyl-3-(4-methylpentyl)-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene is sourced from PubChem (CID 71596290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).