4-ethyl-2,2-dimethyl-4-phenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene

C22H27N — CID 139217264

IUPAC4-ethyl-2,2-dimethyl-4-phenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene
SMILESCCC1(c2ccccc2)CC(C)(C)N2CCCc3cccc1c32
InChIInChI=1S/C22H27N/c1-4-22(18-12-6-5-7-13-18)16-21(2,3)23-15-9-11-17-10-8-14-19(22)20(17)23/h5-8,10,12-14H,4,9,11,15-16H2,1-3H3
InChIKeyRDTYNIGWKAPYJN-UHFFFAOYSA-N
MW305.46 g/mol
LogP5.32
Rot. Bonds2

About 4-ethyl-2,2-dimethyl-4-phenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene

4-ethyl-2,2-dimethyl-4-phenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene (PubChem CID 139217264) has the molecular formula C22H27N and a molecular weight of 305.46 g/mol. Its IUPAC name is 4-ethyl-2,2-dimethyl-4-phenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene.

Molecular Properties

Compound Name4-ethyl-2,2-dimethyl-4-phenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene
PubChem CID139217264
Molecular FormulaC22H27N
Molecular Weight305.46 g/mol
Exact Mass305.21
IUPAC Name4-ethyl-2,2-dimethyl-4-phenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene
SMILESCCC1(c2ccccc2)CC(C)(C)N2CCCc3cccc1c32
InChIInChI=1S/C22H27N/c1-4-22(18-12-6-5-7-13-18)16-21(2,3)23-15-9-11-17-10-8-14-19(22)20(17)23/h5-8,10,12-14H,4,9,11,15-16H2,1-3H3
InChIKeyRDTYNIGWKAPYJN-UHFFFAOYSA-N
XLogP5.32
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.46
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(3R)-3-ethyl-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
CID 134968441
2,2,4-trimethyl-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene
CID 86050504
3-methyl-3-phenacyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
CID 122385423
4,4-diethyl-2,3-dihydro-1H-naphthalene
CID 520431
(2R,3S)-2-phenyl-3-(trifluoromethyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-ol
CID 15483087
(1-ethyl-3,4-dihydro-2H-naphthalen-1-yl)methanol
CID 66059601
11,11-dimethyl-9-methylidene-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene
CID 101382992
1,8-diethyl-3,4-dihydro-2H-quinoline;methane
CID 145401425
15-methyl-12-oxa-10-azatetracyclo[8.5.1.05,16.011,15]hexadeca-1,3,5(16)-triene
CID 156782842
3-(azidomethyl)-3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
CID 102435354
(3-methyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-3-yl)methyl acetate
CID 102413135
3-(3,5-dimethoxyphenoxy)-2-phenyl-5-azatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-4-one
CID 69413495

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2,2-dimethyl-4-phenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene?
The IUPAC name of 4-ethyl-2,2-dimethyl-4-phenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene (CID 139217264) is 4-ethyl-2,2-dimethyl-4-phenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene.
What is the SMILES notation for 4-ethyl-2,2-dimethyl-4-phenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene?
The canonical SMILES for 4-ethyl-2,2-dimethyl-4-phenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene is CCC1(c2ccccc2)CC(C)(C)N2CCCc3cccc1c32.
What is the InChIKey of 4-ethyl-2,2-dimethyl-4-phenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene?
The InChIKey is RDTYNIGWKAPYJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N/c1-4-22(18-12-6-5-7-13-18)16-21(2,3)23-15-9-11-17-10-8-14-19(22)20(17)23/h5-8,10,12-14H,4,9,11,15-16H2,1-3H3.
What are the key properties of 4-ethyl-2,2-dimethyl-4-phenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene?
4-ethyl-2,2-dimethyl-4-phenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene has a molecular weight of 305.46 g/mol, XLogP of 5.32, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2,2-dimethyl-4-phenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene is sourced from PubChem (CID 139217264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).