1-(3a,5,6a-trimethyl-1,2,3,4-tetrahydropentalen-2-yl)azetidine

C14H23N — CID 59877177

IUPAC1-(3a,5,6a-trimethyl-1,2,3,4-tetrahydropentalen-2-yl)azetidine
SMILESCC1=CC2(C)CC(N3CCC3)CC2(C)C1
InChIInChI=1S/C14H23N/c1-11-7-13(2)9-12(15-5-4-6-15)10-14(13,3)8-11/h7,12H,4-6,8-10H2,1-3H3
InChIKeyQHFJXXXLTPOHCH-UHFFFAOYSA-N
MW205.34 g/mol
LogP3.22
Rot. Bonds1

About 1-(3a,5,6a-trimethyl-1,2,3,4-tetrahydropentalen-2-yl)azetidine

1-(3a,5,6a-trimethyl-1,2,3,4-tetrahydropentalen-2-yl)azetidine (PubChem CID 59877177) has the molecular formula C14H23N and a molecular weight of 205.34 g/mol. Its IUPAC name is 1-(3a,5,6a-trimethyl-1,2,3,4-tetrahydropentalen-2-yl)azetidine.

Molecular Properties

Compound Name1-(3a,5,6a-trimethyl-1,2,3,4-tetrahydropentalen-2-yl)azetidine
PubChem CID59877177
Molecular FormulaC14H23N
Molecular Weight205.34 g/mol
Exact Mass205.18
IUPAC Name1-(3a,5,6a-trimethyl-1,2,3,4-tetrahydropentalen-2-yl)azetidine
SMILESCC1=CC2(C)CC(N3CCC3)CC2(C)C1
InChIInChI=1S/C14H23N/c1-11-7-13(2)9-12(15-5-4-6-15)10-14(13,3)8-11/h7,12H,4-6,8-10H2,1-3H3
InChIKeyQHFJXXXLTPOHCH-UHFFFAOYSA-N
XLogP3.22
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.34
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

CID 102063381
CID 102063381
(1S,9Z)-5-[(3S)-5,5-dimethylpyrrolidin-3-yl]-1,10,13-trimethyl-5-azabicyclo[10.1.0]tridec-9-ene
CID 139423545
2-methylprop-2-enoic acid;2,2,6,6-tetramethyl-4-piperidin-1-ylpiperidine
CID 174906027
(4S)-4-(azetidin-1-yl)-1,2,2-trimethylpyrrolidine
CID 166869651
1-(3,3,5,5-tetramethylcyclohexyl)-1,5-diazocane
CID 103968297
1-(4-methylcyclohex-3-en-1-yl)pyrrolidine
CID 130471845
1-(3,3-dimethylcyclopentyl)-4-(3-methyl-4-pyridinyl)-1,4-diazepane
CID 146045944
4-(5,5-dimethylpyrrolidin-3-yl)-1,4-oxazepane
CID 82014639
N-[[1-(2,2,6,6-tetramethylpiperidin-4-yl)piperidin-4-yl]methyl]-1,2-oxazole-3-carboxamide
CID 56738478
5-ethyl-2-methyl-4-[4-(2,2,6,6-tetramethylpiperidin-4-yl)piperazin-1-yl]pyrimidine
CID 50972909
4-[4-(azetidin-1-yl)piperidin-1-yl]-3-methylaniline
CID 142621533
(6R)-6-(azetidin-1-yl)-3-methyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine
CID 149212917

Frequently Asked Questions

What is the IUPAC name of 1-(3a,5,6a-trimethyl-1,2,3,4-tetrahydropentalen-2-yl)azetidine?
The IUPAC name of 1-(3a,5,6a-trimethyl-1,2,3,4-tetrahydropentalen-2-yl)azetidine (CID 59877177) is 1-(3a,5,6a-trimethyl-1,2,3,4-tetrahydropentalen-2-yl)azetidine.
What is the SMILES notation for 1-(3a,5,6a-trimethyl-1,2,3,4-tetrahydropentalen-2-yl)azetidine?
The canonical SMILES for 1-(3a,5,6a-trimethyl-1,2,3,4-tetrahydropentalen-2-yl)azetidine is CC1=CC2(C)CC(N3CCC3)CC2(C)C1.
What is the InChIKey of 1-(3a,5,6a-trimethyl-1,2,3,4-tetrahydropentalen-2-yl)azetidine?
The InChIKey is QHFJXXXLTPOHCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N/c1-11-7-13(2)9-12(15-5-4-6-15)10-14(13,3)8-11/h7,12H,4-6,8-10H2,1-3H3.
What are the key properties of 1-(3a,5,6a-trimethyl-1,2,3,4-tetrahydropentalen-2-yl)azetidine?
1-(3a,5,6a-trimethyl-1,2,3,4-tetrahydropentalen-2-yl)azetidine has a molecular weight of 205.34 g/mol, XLogP of 3.22, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3a,5,6a-trimethyl-1,2,3,4-tetrahydropentalen-2-yl)azetidine is sourced from PubChem (CID 59877177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).