6-ethyl-4,4-dimethyl-2-(3-methylphenyl)-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-amine

C23H25NO — CID 57359227

IUPAC6-ethyl-4,4-dimethyl-2-(3-methylphenyl)-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-amine
SMILESCCc1ccc2cccc3c2c1C(C)(C)OC3(N)c1cccc(C)c1
InChIInChI=1S/C23H25NO/c1-5-16-12-13-17-9-7-11-19-20(17)21(16)22(3,4)25-23(19,24)18-10-6-8-15(2)14-18/h6-14H,5,24H2,1-4H3
InChIKeyGTKUQNXXFAENJC-UHFFFAOYSA-N
MW331.46 g/mol
LogP5.14
Rot. Bonds2

About 6-ethyl-4,4-dimethyl-2-(3-methylphenyl)-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-amine

6-ethyl-4,4-dimethyl-2-(3-methylphenyl)-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-amine (PubChem CID 57359227) has the molecular formula C23H25NO and a molecular weight of 331.46 g/mol. Its IUPAC name is 6-ethyl-4,4-dimethyl-2-(3-methylphenyl)-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-amine.

Molecular Properties

Compound Name6-ethyl-4,4-dimethyl-2-(3-methylphenyl)-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-amine
PubChem CID57359227
Molecular FormulaC23H25NO
Molecular Weight331.46 g/mol
Exact Mass331.19
IUPAC Name6-ethyl-4,4-dimethyl-2-(3-methylphenyl)-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-amine
SMILESCCc1ccc2cccc3c2c1C(C)(C)OC3(N)c1cccc(C)c1
InChIInChI=1S/C23H25NO/c1-5-16-12-13-17-9-7-11-19-20(17)21(16)22(3,4)25-23(19,24)18-10-6-8-15(2)14-18/h6-14H,5,24H2,1-4H3
InChIKeyGTKUQNXXFAENJC-UHFFFAOYSA-N
XLogP5.14
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.46
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-ethyl-4,4-dimethyl-2-(3-methylphenyl)-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-amine
CID 403563
1-[4,4-Dimethyl-2-(4-methylphenyl)-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-yl]pyrrolidine
CID 403564
N-diphenylphosphoryl-1-ethoxy-2,2,2-trifluoro-1-naphthalen-2-ylethanamine
CID 102386708
alpha-(Trifluoromethyl)-alpha-methoxyphenanthrene-9-methanamine
CID 58611151
[1-Amino-1-(3,4-dimethylphenyl)-4-[3-(trifluoromethyl)naphthalen-1-yl]butyl] acetate
CID 70377403
4-(Diethyl-aminomethyl)-1,3-dihydrophenanthro[1,2-c]furan
CID 134158474
1-Phenyl-1,3-dihydronaphtho[2,3-c]furan-1-amine
CID 14064964
(1-Methoxy-1-naphthalen-2-ylethyl)-(1-naphthalen-2-ylethyl)diazene
CID 21387130
2-methoxy-1H-pyren-2-amine
CID 23131304
[Amino-phenyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methyl] acetate
CID 23195096
2-[1-[2-(2-Aminopropan-2-yl)naphthalen-1-yl]naphthalen-2-yl]propan-2-ol
CID 59341606
4-Naphthalen-2-ylspiro[2,3-benzodioxine-1,1'-cyclohexane]-4-amine
CID 72944551

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-4,4-dimethyl-2-(3-methylphenyl)-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-amine?
The IUPAC name of 6-ethyl-4,4-dimethyl-2-(3-methylphenyl)-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-amine (CID 57359227) is 6-ethyl-4,4-dimethyl-2-(3-methylphenyl)-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-amine.
What is the SMILES notation for 6-ethyl-4,4-dimethyl-2-(3-methylphenyl)-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-amine?
The canonical SMILES for 6-ethyl-4,4-dimethyl-2-(3-methylphenyl)-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-amine is CCc1ccc2cccc3c2c1C(C)(C)OC3(N)c1cccc(C)c1.
What is the InChIKey of 6-ethyl-4,4-dimethyl-2-(3-methylphenyl)-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-amine?
The InChIKey is GTKUQNXXFAENJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO/c1-5-16-12-13-17-9-7-11-19-20(17)21(16)22(3,4)25-23(19,24)18-10-6-8-15(2)14-18/h6-14H,5,24H2,1-4H3.
What are the key properties of 6-ethyl-4,4-dimethyl-2-(3-methylphenyl)-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-amine?
6-ethyl-4,4-dimethyl-2-(3-methylphenyl)-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-amine has a molecular weight of 331.46 g/mol, XLogP of 5.14, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-4,4-dimethyl-2-(3-methylphenyl)-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-2-amine is sourced from PubChem (CID 57359227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).