2-[3-[(2-methylpropan-2-yl)oxy]propyl]-2-azatricyclo[3.3.1.13,7]decane

C16H29NO — CID 170386004

IUPAC2-[3-[(2-methylpropan-2-yl)oxy]propyl]-2-azatricyclo[3.3.1.13,7]decane
SMILESCC(C)(C)OCCCN1C2CC3CC(C2)CC1C3
InChIInChI=1S/C16H29NO/c1-16(2,3)18-6-4-5-17-14-8-12-7-13(10-14)11-15(17)9-12/h12-15H,4-11H2,1-3H3
InChIKeyMVILSUFASZYMKJ-UHFFFAOYSA-N
MW251.41 g/mol
LogP3.45
Rot. Bonds4

About 2-[3-[(2-methylpropan-2-yl)oxy]propyl]-2-azatricyclo[3.3.1.13,7]decane

2-[3-[(2-methylpropan-2-yl)oxy]propyl]-2-azatricyclo[3.3.1.13,7]decane (PubChem CID 170386004) has the molecular formula C16H29NO and a molecular weight of 251.41 g/mol. Its IUPAC name is 2-[3-[(2-methylpropan-2-yl)oxy]propyl]-2-azatricyclo[3.3.1.13,7]decane.

Molecular Properties

Compound Name2-[3-[(2-methylpropan-2-yl)oxy]propyl]-2-azatricyclo[3.3.1.13,7]decane
PubChem CID170386004
Molecular FormulaC16H29NO
Molecular Weight251.41 g/mol
Exact Mass251.22
IUPAC Name2-[3-[(2-methylpropan-2-yl)oxy]propyl]-2-azatricyclo[3.3.1.13,7]decane
SMILESCC(C)(C)OCCCN1C2CC3CC(C2)CC1C3
InChIInChI=1S/C16H29NO/c1-16(2,3)18-6-4-5-17-14-8-12-7-13(10-14)11-15(17)9-12/h12-15H,4-11H2,1-3H3
InChIKeyMVILSUFASZYMKJ-UHFFFAOYSA-N
XLogP3.45
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.41
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-[3-[(2-methylpropan-2-yl)oxy]propyl]-3-oxa-6-azabicyclo[3.1.1]heptane
CID 170385928
(1S,4R)-2-[3-[(2-methylpropan-2-yl)oxy]propyl]-2-azabicyclo[2.2.1]heptane
CID 159331621
3-(3,3-dimethylbutyl)-6-[2-[(2-methylpropan-2-yl)oxy]ethyl]-3,6-diazabicyclo[3.1.1]heptane
CID 139545749
(3R)-1-[3-[(2-methylpropan-2-yl)oxy]propyl]pyrrolidin-3-ol
CID 59334347
(1R,4R)-2,5-bis[2-[(2-methylpropan-2-yl)oxy]ethyl]-2,5-diazabicyclo[2.2.1]heptane
CID 134335538
1-ethyl-4-[3-[(2-methylpropan-2-yl)oxy]propyl]piperazine
CID 171447106
1-[4-[(2-methylpropan-2-yl)oxy]butyl]pyrrolidine
CID 89027797
1-(4,4-dimethylpentyl)-4-[5-[(2-methylpropan-2-yl)oxy]pentyl]piperazine
CID 134488975
1-[3-[(2-methylpropan-2-yl)oxy]propyl]-4-propan-2-ylpiperazine
CID 155296815
4-[3-[(2-methylpropan-2-yl)oxy]propyl]piperidine
CID 10821871
7,7-dimethyl-1-[(2-methylpropan-2-yl)oxy]octane
CID 22907243
6-[3-[(2-methylpropan-2-yl)oxy]propyl]-2-oxa-6-azaspiro[3.3]heptane
CID 176757671

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-methylpropan-2-yl)oxy]propyl]-2-azatricyclo[3.3.1.13,7]decane?
The IUPAC name of 2-[3-[(2-methylpropan-2-yl)oxy]propyl]-2-azatricyclo[3.3.1.13,7]decane (CID 170386004) is 2-[3-[(2-methylpropan-2-yl)oxy]propyl]-2-azatricyclo[3.3.1.13,7]decane.
What is the SMILES notation for 2-[3-[(2-methylpropan-2-yl)oxy]propyl]-2-azatricyclo[3.3.1.13,7]decane?
The canonical SMILES for 2-[3-[(2-methylpropan-2-yl)oxy]propyl]-2-azatricyclo[3.3.1.13,7]decane is CC(C)(C)OCCCN1C2CC3CC(C2)CC1C3.
What is the InChIKey of 2-[3-[(2-methylpropan-2-yl)oxy]propyl]-2-azatricyclo[3.3.1.13,7]decane?
The InChIKey is MVILSUFASZYMKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO/c1-16(2,3)18-6-4-5-17-14-8-12-7-13(10-14)11-15(17)9-12/h12-15H,4-11H2,1-3H3.
What are the key properties of 2-[3-[(2-methylpropan-2-yl)oxy]propyl]-2-azatricyclo[3.3.1.13,7]decane?
2-[3-[(2-methylpropan-2-yl)oxy]propyl]-2-azatricyclo[3.3.1.13,7]decane has a molecular weight of 251.41 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-methylpropan-2-yl)oxy]propyl]-2-azatricyclo[3.3.1.13,7]decane is sourced from PubChem (CID 170386004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).