1,5,5-trimethyl-6,15-dioxatetracyclo[9.3.1.04,13.07,12]pentadeca-7(12),8,10-trien-9-amine

C16H21NO2 — CID 166833008

IUPAC1,5,5-trimethyl-6,15-dioxatetracyclo[9.3.1.04,13.07,12]pentadeca-7(12),8,10-trien-9-amine
SMILESCC12CCC3C(C1)c1c(cc(N)cc1OC3(C)C)O2
InChIInChI=1S/C16H21NO2/c1-15(2)11-4-5-16(3)8-10(11)14-12(18-15)6-9(17)7-13(14)19-16/h6-7,10-11H,4-5,8,17H2,1-3H3
InChIKeyMXQNDXCWJARXAJ-UHFFFAOYSA-N
MW259.35 g/mol
LogP3.47
Rot. Bonds

About 1,5,5-trimethyl-6,15-dioxatetracyclo[9.3.1.04,13.07,12]pentadeca-7(12),8,10-trien-9-amine

1,5,5-trimethyl-6,15-dioxatetracyclo[9.3.1.04,13.07,12]pentadeca-7(12),8,10-trien-9-amine (PubChem CID 166833008) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is 1,5,5-trimethyl-6,15-dioxatetracyclo[9.3.1.04,13.07,12]pentadeca-7(12),8,10-trien-9-amine.

Molecular Properties

Compound Name1,5,5-trimethyl-6,15-dioxatetracyclo[9.3.1.04,13.07,12]pentadeca-7(12),8,10-trien-9-amine
PubChem CID166833008
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name1,5,5-trimethyl-6,15-dioxatetracyclo[9.3.1.04,13.07,12]pentadeca-7(12),8,10-trien-9-amine
SMILESCC12CCC3C(C1)c1c(cc(N)cc1OC3(C)C)O2
InChIInChI=1S/C16H21NO2/c1-15(2)11-4-5-16(3)8-10(11)14-12(18-15)6-9(17)7-13(14)19-16/h6-7,10-11H,4-5,8,17H2,1-3H3
InChIKeyMXQNDXCWJARXAJ-UHFFFAOYSA-N
XLogP3.47
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,5,5-trimethyl-6,15-dioxatetracyclo[9.3.1.04,13.07,12]pentadeca-7(12),8,10-trien-9-amine?
The IUPAC name of 1,5,5-trimethyl-6,15-dioxatetracyclo[9.3.1.04,13.07,12]pentadeca-7(12),8,10-trien-9-amine (CID 166833008) is 1,5,5-trimethyl-6,15-dioxatetracyclo[9.3.1.04,13.07,12]pentadeca-7(12),8,10-trien-9-amine.
What is the SMILES notation for 1,5,5-trimethyl-6,15-dioxatetracyclo[9.3.1.04,13.07,12]pentadeca-7(12),8,10-trien-9-amine?
The canonical SMILES for 1,5,5-trimethyl-6,15-dioxatetracyclo[9.3.1.04,13.07,12]pentadeca-7(12),8,10-trien-9-amine is CC12CCC3C(C1)c1c(cc(N)cc1OC3(C)C)O2.
What is the InChIKey of 1,5,5-trimethyl-6,15-dioxatetracyclo[9.3.1.04,13.07,12]pentadeca-7(12),8,10-trien-9-amine?
The InChIKey is MXQNDXCWJARXAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c1-15(2)11-4-5-16(3)8-10(11)14-12(18-15)6-9(17)7-13(14)19-16/h6-7,10-11H,4-5,8,17H2,1-3H3.
What are the key properties of 1,5,5-trimethyl-6,15-dioxatetracyclo[9.3.1.04,13.07,12]pentadeca-7(12),8,10-trien-9-amine?
1,5,5-trimethyl-6,15-dioxatetracyclo[9.3.1.04,13.07,12]pentadeca-7(12),8,10-trien-9-amine has a molecular weight of 259.35 g/mol, XLogP of 3.47, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5,5-trimethyl-6,15-dioxatetracyclo[9.3.1.04,13.07,12]pentadeca-7(12),8,10-trien-9-amine is sourced from PubChem (CID 166833008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).