3-(4-methylphenyl)-1-azatricyclo[3.3.1.13,7]decane

C16H21N — CID 166814628

IUPAC3-(4-methylphenyl)-1-azatricyclo[3.3.1.13,7]decane
SMILESCc1ccc(C23CC4CC(CN(C4)C2)C3)cc1
InChIInChI=1S/C16H21N/c1-12-2-4-15(5-3-12)16-7-13-6-14(8-16)10-17(9-13)11-16/h2-5,13-14H,6-11H2,1H3
InChIKeyNRHHSNYOZKTMAL-UHFFFAOYSA-N
MW227.35 g/mol
LogP2.98
Rot. Bonds1

About 3-(4-methylphenyl)-1-azatricyclo[3.3.1.13,7]decane

3-(4-methylphenyl)-1-azatricyclo[3.3.1.13,7]decane (PubChem CID 166814628) has the molecular formula C16H21N and a molecular weight of 227.35 g/mol. Its IUPAC name is 3-(4-methylphenyl)-1-azatricyclo[3.3.1.13,7]decane.

Molecular Properties

Compound Name3-(4-methylphenyl)-1-azatricyclo[3.3.1.13,7]decane
PubChem CID166814628
Molecular FormulaC16H21N
Molecular Weight227.35 g/mol
Exact Mass227.17
IUPAC Name3-(4-methylphenyl)-1-azatricyclo[3.3.1.13,7]decane
SMILESCc1ccc(C23CC4CC(CN(C4)C2)C3)cc1
InChIInChI=1S/C16H21N/c1-12-2-4-15(5-3-12)16-7-13-6-14(8-16)10-17(9-13)11-16/h2-5,13-14H,6-11H2,1H3
InChIKeyNRHHSNYOZKTMAL-UHFFFAOYSA-N
XLogP2.98
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-1-azatricyclo[3.3.1.13,7]decane?
The IUPAC name of 3-(4-methylphenyl)-1-azatricyclo[3.3.1.13,7]decane (CID 166814628) is 3-(4-methylphenyl)-1-azatricyclo[3.3.1.13,7]decane.
What is the SMILES notation for 3-(4-methylphenyl)-1-azatricyclo[3.3.1.13,7]decane?
The canonical SMILES for 3-(4-methylphenyl)-1-azatricyclo[3.3.1.13,7]decane is Cc1ccc(C23CC4CC(CN(C4)C2)C3)cc1.
What is the InChIKey of 3-(4-methylphenyl)-1-azatricyclo[3.3.1.13,7]decane?
The InChIKey is NRHHSNYOZKTMAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N/c1-12-2-4-15(5-3-12)16-7-13-6-14(8-16)10-17(9-13)11-16/h2-5,13-14H,6-11H2,1H3.
What are the key properties of 3-(4-methylphenyl)-1-azatricyclo[3.3.1.13,7]decane?
3-(4-methylphenyl)-1-azatricyclo[3.3.1.13,7]decane has a molecular weight of 227.35 g/mol, XLogP of 2.98, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-1-azatricyclo[3.3.1.13,7]decane is sourced from PubChem (CID 166814628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).