4,8-dimethyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-10-amine;ethane

C18H27NO — CID 142075796

IUPAC4,8-dimethyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-10-amine;ethane
SMILESCC.CC.Cc1ccc2c3c(ccc(N)c13)OCC2C
InChIInChI=1S/C14H15NO.2C2H6/c1-8-3-4-10-9(2)7-16-12-6-5-11(15)13(8)14(10)12;2*1-2/h3-6,9H,7,15H2,1-2H3;2*1-2H3
InChIKeyJBRQACPFFTXZTJ-UHFFFAOYSA-N
MW273.42 g/mol
LogP5.28
Rot. Bonds

About 4,8-dimethyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-10-amine;ethane

4,8-dimethyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-10-amine;ethane (PubChem CID 142075796) has the molecular formula C18H27NO and a molecular weight of 273.42 g/mol. Its IUPAC name is 4,8-dimethyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-10-amine;ethane.

Molecular Properties

Compound Name4,8-dimethyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-10-amine;ethane
PubChem CID142075796
Molecular FormulaC18H27NO
Molecular Weight273.42 g/mol
Exact Mass273.21
IUPAC Name4,8-dimethyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-10-amine;ethane
SMILESCC.CC.Cc1ccc2c3c(ccc(N)c13)OCC2C
InChIInChI=1S/C14H15NO.2C2H6/c1-8-3-4-10-9(2)7-16-12-6-5-11(15)13(8)14(10)12;2*1-2/h3-6,9H,7,15H2,1-2H3;2*1-2H3
InChIKeyJBRQACPFFTXZTJ-UHFFFAOYSA-N
XLogP5.28
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500273.42
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 143882753
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5-methoxy-3-methyl-2,3-dihydro-1-benzofuran
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3-methyl-2,3-dihydro-1-benzofuran-6-carbonitrile
CID 102491716
2-(3-methyl-2,3-dihydro-1-benzofuran-5-yl)propan-2-ol
CID 117203359
3-methyl-5-phenyl-2,3-dihydro-1-benzofuran-7-amine
CID 149116016
2,2-difluoro-6-methyl-6,7-dihydrofuro[3,2-g][1,3]benzodioxole
CID 150669089
2-(3-methyl-2,3-dihydro-1-benzofuran-5-yl)acetic acid
CID 117203462
1-[(3-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]piperazine
CID 117203737
3-methyl-6-(4-nitrophenoxy)-2,3-dihydro-1-benzofuran
CID 14307134
3-ethyl-2,4-dimethylaniline
CID 20714339

Frequently Asked Questions

What is the IUPAC name of 4,8-dimethyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-10-amine;ethane?
The IUPAC name of 4,8-dimethyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-10-amine;ethane (CID 142075796) is 4,8-dimethyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-10-amine;ethane.
What is the SMILES notation for 4,8-dimethyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-10-amine;ethane?
The canonical SMILES for 4,8-dimethyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-10-amine;ethane is CC.CC.Cc1ccc2c3c(ccc(N)c13)OCC2C.
What is the InChIKey of 4,8-dimethyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-10-amine;ethane?
The InChIKey is JBRQACPFFTXZTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO.2C2H6/c1-8-3-4-10-9(2)7-16-12-6-5-11(15)13(8)14(10)12;2*1-2/h3-6,9H,7,15H2,1-2H3;2*1-2H3.
What are the key properties of 4,8-dimethyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-10-amine;ethane?
4,8-dimethyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-10-amine;ethane has a molecular weight of 273.42 g/mol, XLogP of 5.28, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8-dimethyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-10-amine;ethane is sourced from PubChem (CID 142075796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).