4b-ethyl-3-methoxy-N,N,2-trimethyl-6,7,8,8a,9,10-hexahydro-5H-phenanthren-9-amine;ethane

C22H37NO — CID 169208814

IUPAC4b-ethyl-3-methoxy-N,N,2-trimethyl-6,7,8,8a,9,10-hexahydro-5H-phenanthren-9-amine;ethane
SMILESCC.CCC12CCCCC1C(N(C)C)Cc1cc(C)c(OC)cc12
InChIInChI=1S/C20H31NO.C2H6/c1-6-20-10-8-7-9-16(20)18(21(3)4)12-15-11-14(2)19(22-5)13-17(15)20;1-2/h11,13,16,18H,6-10,12H2,1-5H3;1-2H3
InChIKeyLBQZKEOHDPZRJR-UHFFFAOYSA-N
MW331.54 g/mol
LogP5.35
Rot. Bonds3

About 4b-ethyl-3-methoxy-N,N,2-trimethyl-6,7,8,8a,9,10-hexahydro-5H-phenanthren-9-amine;ethane

4b-ethyl-3-methoxy-N,N,2-trimethyl-6,7,8,8a,9,10-hexahydro-5H-phenanthren-9-amine;ethane (PubChem CID 169208814) has the molecular formula C22H37NO and a molecular weight of 331.54 g/mol. Its IUPAC name is 4b-ethyl-3-methoxy-N,N,2-trimethyl-6,7,8,8a,9,10-hexahydro-5H-phenanthren-9-amine;ethane.

Molecular Properties

Compound Name4b-ethyl-3-methoxy-N,N,2-trimethyl-6,7,8,8a,9,10-hexahydro-5H-phenanthren-9-amine;ethane
PubChem CID169208814
Molecular FormulaC22H37NO
Molecular Weight331.54 g/mol
Exact Mass331.29
IUPAC Name4b-ethyl-3-methoxy-N,N,2-trimethyl-6,7,8,8a,9,10-hexahydro-5H-phenanthren-9-amine;ethane
SMILESCC.CCC12CCCCC1C(N(C)C)Cc1cc(C)c(OC)cc12
InChIInChI=1S/C20H31NO.C2H6/c1-6-20-10-8-7-9-16(20)18(21(3)4)12-15-11-14(2)19(22-5)13-17(15)20;1-2/h11,13,16,18H,6-10,12H2,1-5H3;1-2H3
InChIKeyLBQZKEOHDPZRJR-UHFFFAOYSA-N
XLogP5.35
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.54
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4b-ethyl-3-methoxy-N,N,2-trimethyl-6,7,8,8a,9,10-hexahydro-5H-phenanthren-9-amine;ethane with MolForge

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Related Compounds

1-[9-(dimethylamino)-4b-ethyl-3-methoxy-6,7,8,8a,9,10-hexahydro-5H-phenanthren-2-yl]-N,N-dimethylazetidin-3-amine
CID 169208822
1-[[(4bS)-3-ethoxycarbonyloxy-4b-ethyl-6,7,8,8a,9,10-hexahydro-5H-phenanthren-9-yl]-methylamino]ethyl ethyl carbonate
CID 142456728
(4bR,8aS,9S)-N-ethyl-3-methoxy-N,4b-dimethyl-6,7,8,8a,9,10-hexahydro-5H-phenanthren-9-amine
CID 155632379
6-methoxy-4,4,7-trimethyl-2,3-dihydro-1H-naphthalene
CID 22218219
[1-(2,5-dimethoxy-4-methylphenyl)cyclopentyl]methanamine
CID 82499041
(1S,9S,10S)-N-ethyl-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-5-amine
CID 129195162
1-[(1S,9S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-5-yl]-N,N-dimethylpyrrolidin-3-amine
CID 175946703
[(1S,4aR,10aR)-6-methoxy-1,4a,7-trimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methanol
CID 95561924
4-(1-ethylcyclopentyl)-1-methoxy-2-methylbenzene
CID 143033175
6,7-dimethoxyspiro[2,3-dihydro-1H-isoquinolin-2-ium-4,1'-cyclopentane]
CID 6921066
2-(1-aminocyclopentyl)-4-methoxy-5-methylphenol
CID 117316532
(NE)-N-(4,5-dimethoxy-1-methyl-15-tricyclo[7.5.1.02,7]pentadeca-2,4,6-trienylidene)hydroxylamine
CID 139492341

Frequently Asked Questions

What is the IUPAC name of 4b-ethyl-3-methoxy-N,N,2-trimethyl-6,7,8,8a,9,10-hexahydro-5H-phenanthren-9-amine;ethane?
The IUPAC name of 4b-ethyl-3-methoxy-N,N,2-trimethyl-6,7,8,8a,9,10-hexahydro-5H-phenanthren-9-amine;ethane (CID 169208814) is 4b-ethyl-3-methoxy-N,N,2-trimethyl-6,7,8,8a,9,10-hexahydro-5H-phenanthren-9-amine;ethane.
What is the SMILES notation for 4b-ethyl-3-methoxy-N,N,2-trimethyl-6,7,8,8a,9,10-hexahydro-5H-phenanthren-9-amine;ethane?
The canonical SMILES for 4b-ethyl-3-methoxy-N,N,2-trimethyl-6,7,8,8a,9,10-hexahydro-5H-phenanthren-9-amine;ethane is CC.CCC12CCCCC1C(N(C)C)Cc1cc(C)c(OC)cc12.
What is the InChIKey of 4b-ethyl-3-methoxy-N,N,2-trimethyl-6,7,8,8a,9,10-hexahydro-5H-phenanthren-9-amine;ethane?
The InChIKey is LBQZKEOHDPZRJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO.C2H6/c1-6-20-10-8-7-9-16(20)18(21(3)4)12-15-11-14(2)19(22-5)13-17(15)20;1-2/h11,13,16,18H,6-10,12H2,1-5H3;1-2H3.
What are the key properties of 4b-ethyl-3-methoxy-N,N,2-trimethyl-6,7,8,8a,9,10-hexahydro-5H-phenanthren-9-amine;ethane?
4b-ethyl-3-methoxy-N,N,2-trimethyl-6,7,8,8a,9,10-hexahydro-5H-phenanthren-9-amine;ethane has a molecular weight of 331.54 g/mol, XLogP of 5.35, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4b-ethyl-3-methoxy-N,N,2-trimethyl-6,7,8,8a,9,10-hexahydro-5H-phenanthren-9-amine;ethane is sourced from PubChem (CID 169208814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).