1-(3a,6-dimethyl-7-prop-2-enyl-6-propyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl)ethanimine;ethane;N-[2-(4-methylidenepyrrolidin-2-yl)ethoxy]methanamine

C33H61N3O — CID 168883220

IUPAC1-(3a,6-dimethyl-7-prop-2-enyl-6-propyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl)ethanimine;ethane;N-[2-(4-methylidenepyrrolidin-2-yl)ethoxy]methanamine
SMILESC=C1CNC(CCONC)C1.CC.[H]/N=C(\C)C1CCC2C3CCC(CC=C)C(C)(CCC)C3CCC12C
InChIInChI=1S/C23H39N.C8H16N2O.C2H6/c1-6-8-17-9-10-18-20-12-11-19(16(3)24)23(20,5)15-13-21(18)22(17,4)14-7-2;1-7-5-8(10-6-7)3-4-11-9-2;1-2/h6,17-21,24H,1,7-15H2,2-5H3;8-10H,1,3-6H2,2H3;1-2H3/b24-16+;;
InChIKeyQUVOJAPQEPPNAL-OAITZSNASA-N
MW515.87 g/mol
LogP8.35
Rot. Bonds9

About 1-(3a,6-dimethyl-7-prop-2-enyl-6-propyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl)ethanimine;ethane;N-[2-(4-methylidenepyrrolidin-2-yl)ethoxy]methanamine

1-(3a,6-dimethyl-7-prop-2-enyl-6-propyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl)ethanimine;ethane;N-[2-(4-methylidenepyrrolidin-2-yl)ethoxy]methanamine (PubChem CID 168883220) has the molecular formula C33H61N3O and a molecular weight of 515.87 g/mol. Its IUPAC name is 1-(3a,6-dimethyl-7-prop-2-enyl-6-propyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl)ethanimine;ethane;N-[2-(4-methylidenepyrrolidin-2-yl)ethoxy]methanamine.

Molecular Properties

Compound Name1-(3a,6-dimethyl-7-prop-2-enyl-6-propyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl)ethanimine;ethane;N-[2-(4-methylidenepyrrolidin-2-yl)ethoxy]methanamine
PubChem CID168883220
Molecular FormulaC33H61N3O
Molecular Weight515.87 g/mol
Exact Mass515.48
IUPAC Name1-(3a,6-dimethyl-7-prop-2-enyl-6-propyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl)ethanimine;ethane;N-[2-(4-methylidenepyrrolidin-2-yl)ethoxy]methanamine
SMILESC=C1CNC(CCONC)C1.CC.[H]/N=C(\C)C1CCC2C3CCC(CC=C)C(C)(CCC)C3CCC12C
InChIInChI=1S/C23H39N.C8H16N2O.C2H6/c1-6-8-17-9-10-18-20-12-11-19(16(3)24)23(20,5)15-13-21(18)22(17,4)14-7-2;1-7-5-8(10-6-7)3-4-11-9-2;1-2/h6,17-21,24H,1,7-15H2,2-5H3;8-10H,1,3-6H2,2H3;1-2H3/b24-16+;;
InChIKeyQUVOJAPQEPPNAL-OAITZSNASA-N
XLogP8.35
TPSA57.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.87
LogP ≤ 58.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-(3a,6-dimethyl-7-prop-2-enyl-6-propyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl)ethanimine;ethane;N-[2-(4-methylidenepyrrolidin-2-yl)ethoxy]methanamine with MolForge

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Related Compounds

2-(3-ethanimidoyl-3a,6-dimethyl-6-propyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-7-yl)acetaldehyde;2-methylprop-1-ene;propane
CID 168883477
1-[(7Z)-3a,6-dimethyl-7-prop-2-enylidene-6-propyl-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-3-yl]ethanimine;2-ethylpiperidine;formaldehyde;methanamine;methanol
CID 168883992
1-(8,10-dimethyl-3-methylidene-1,2,6,7,9,11,12,13,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)ethanimine;prop-1-ene;3,3,3-trifluoro-N-methyl-N-[2-(4-methylidenepyrrolidin-2-yl)ethyl]propan-1-amine
CID 168883647
(6E,8Z,10Z)-4-[3-(3a,6-dimethyl-7-prop-2-enyl-6-propyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl)propyl]-9-methyldodeca-6,8,10-trien-3-one
CID 169258829
17-ethanimidoyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 168883313
N-fluoromethanamine;formaldehyde;methane;propan-1-amine;1-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanimine
CID 168883548
ethane;N-methyl-1-[5-(4-methylpentyl)pyrrolidin-2-yl]methanamine;1-(5,10,13-trimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)ethanimine
CID 168883359
ethane;17-ethanimidoyl-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-5-amine;methanol;molecular hydrogen;trimethyl-[2-(prop-2-enylamino)ethyl-propylamino]azanium
CID 168883156
1-(10,13-dimethyl-3-methylidene-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)ethanimine
CID 168883605
2-(2,2-dimethylhydrazinyl)-N,N-diethylethanamine;ethene;methanamine;1-(3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanimine
CID 168883364
1-(10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanimine;ethane;2-methylprop-1-ene;propan-1-amine
CID 168883252
1-[(4R,6aS)-4,6a-dimethyl-3-prop-2-enyl-4-propyl-2,3,4a,5,6,7,8,9,9a,9b-decahydro-1H-cyclopenta[h]isoquinolin-7-yl]-N-[bis[4-(difluoromethoxy)phenyl]methyl]ethenamine
CID 176941725

Frequently Asked Questions

What is the IUPAC name of 1-(3a,6-dimethyl-7-prop-2-enyl-6-propyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl)ethanimine;ethane;N-[2-(4-methylidenepyrrolidin-2-yl)ethoxy]methanamine?
The IUPAC name of 1-(3a,6-dimethyl-7-prop-2-enyl-6-propyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl)ethanimine;ethane;N-[2-(4-methylidenepyrrolidin-2-yl)ethoxy]methanamine (CID 168883220) is 1-(3a,6-dimethyl-7-prop-2-enyl-6-propyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl)ethanimine;ethane;N-[2-(4-methylidenepyrrolidin-2-yl)ethoxy]methanamine.
What is the SMILES notation for 1-(3a,6-dimethyl-7-prop-2-enyl-6-propyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl)ethanimine;ethane;N-[2-(4-methylidenepyrrolidin-2-yl)ethoxy]methanamine?
The canonical SMILES for 1-(3a,6-dimethyl-7-prop-2-enyl-6-propyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl)ethanimine;ethane;N-[2-(4-methylidenepyrrolidin-2-yl)ethoxy]methanamine is C=C1CNC(CCONC)C1.CC.[H]/N=C(\C)C1CCC2C3CCC(CC=C)C(C)(CCC)C3CCC12C.
What is the InChIKey of 1-(3a,6-dimethyl-7-prop-2-enyl-6-propyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl)ethanimine;ethane;N-[2-(4-methylidenepyrrolidin-2-yl)ethoxy]methanamine?
The InChIKey is QUVOJAPQEPPNAL-OAITZSNASA-N. The full InChI is InChI=1S/C23H39N.C8H16N2O.C2H6/c1-6-8-17-9-10-18-20-12-11-19(16(3)24)23(20,5)15-13-21(18)22(17,4)14-7-2;1-7-5-8(10-6-7)3-4-11-9-2;1-2/h6,17-21,24H,1,7-15H2,2-5H3;8-10H,1,3-6H2,2H3;1-2H3/b24-16+;;.
What are the key properties of 1-(3a,6-dimethyl-7-prop-2-enyl-6-propyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl)ethanimine;ethane;N-[2-(4-methylidenepyrrolidin-2-yl)ethoxy]methanamine?
1-(3a,6-dimethyl-7-prop-2-enyl-6-propyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl)ethanimine;ethane;N-[2-(4-methylidenepyrrolidin-2-yl)ethoxy]methanamine has a molecular weight of 515.87 g/mol, XLogP of 8.35, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3a,6-dimethyl-7-prop-2-enyl-6-propyl-2,3,4,5,5a,7,8,9,9a,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl)ethanimine;ethane;N-[2-(4-methylidenepyrrolidin-2-yl)ethoxy]methanamine is sourced from PubChem (CID 168883220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).