ethane;5-[(Z)-1-ethyliminobut-2-en-2-yl]-N-(3-methyl-2,3-dihydronaphthalen-1-yl)-1,1a,3a,4-tetrahydrocyclopropa[h]quinolin-7b-amine

C29H37N3 — CID 143756549

IUPACethane;5-[(Z)-1-ethyliminobut-2-en-2-yl]-N-(3-methyl-2,3-dihydronaphthalen-1-yl)-1,1a,3a,4-tetrahydrocyclopropa[h]quinolin-7b-amine
SMILESC/C=C(\C=N\CC)C1=CN=C2C(C=CC3CC23NC2=c3ccccc3=CC(C)C2)C1.CC
InChIInChI=1S/C27H31N3.C2H6/c1-4-19(16-28-5-2)22-14-21-10-11-23-15-27(23,26(21)29-17-22)30-25-13-18(3)12-20-8-6-7-9-24(20)25;1-2/h4,6-12,16-18,21,23,30H,5,13-15H2,1-3H3;1-2H3/b19-4+,28-16+;
InChIKeyICEYRONIEYMRIR-ADDNOGCVSA-N
MW427.64 g/mol
LogP4.94
Rot. Bonds5

About ethane;5-[(Z)-1-ethyliminobut-2-en-2-yl]-N-(3-methyl-2,3-dihydronaphthalen-1-yl)-1,1a,3a,4-tetrahydrocyclopropa[h]quinolin-7b-amine

ethane;5-[(Z)-1-ethyliminobut-2-en-2-yl]-N-(3-methyl-2,3-dihydronaphthalen-1-yl)-1,1a,3a,4-tetrahydrocyclopropa[h]quinolin-7b-amine (PubChem CID 143756549) has the molecular formula C29H37N3 and a molecular weight of 427.64 g/mol. Its IUPAC name is ethane;5-[(Z)-1-ethyliminobut-2-en-2-yl]-N-(3-methyl-2,3-dihydronaphthalen-1-yl)-1,1a,3a,4-tetrahydrocyclopropa[h]quinolin-7b-amine.

Molecular Properties

Compound Nameethane;5-[(Z)-1-ethyliminobut-2-en-2-yl]-N-(3-methyl-2,3-dihydronaphthalen-1-yl)-1,1a,3a,4-tetrahydrocyclopropa[h]quinolin-7b-amine
PubChem CID143756549
Molecular FormulaC29H37N3
Molecular Weight427.64 g/mol
Exact Mass427.30
IUPAC Nameethane;5-[(Z)-1-ethyliminobut-2-en-2-yl]-N-(3-methyl-2,3-dihydronaphthalen-1-yl)-1,1a,3a,4-tetrahydrocyclopropa[h]quinolin-7b-amine
SMILESC/C=C(\C=N\CC)C1=CN=C2C(C=CC3CC23NC2=c3ccccc3=CC(C)C2)C1.CC
InChIInChI=1S/C27H31N3.C2H6/c1-4-19(16-28-5-2)22-14-21-10-11-23-15-27(23,26(21)29-17-22)30-25-13-18(3)12-20-8-6-7-9-24(20)25;1-2/h4,6-12,16-18,21,23,30H,5,13-15H2,1-3H3;1-2H3/b19-4+,28-16+;
InChIKeyICEYRONIEYMRIR-ADDNOGCVSA-N
XLogP4.94
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.64
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethane;5-[(Z)-1-ethyliminobut-2-en-2-yl]-N-(3-methyl-2,3-dihydronaphthalen-1-yl)-1,1a,3a,4-tetrahydrocyclopropa[h]quinolin-7b-amine with MolForge

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Related Compounds

1-cyclohexyl-N-[(13E)-13-ethylidene-11-methyl-5-methylidene-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-1-yl]methanimine
CID 68224474
(E,3Z)-N'-[(4aR)-4,4a,5,6-tetrahydronaphthalen-2-yl]-3-[(E)-3-[4-[(1-aminononan-5-ylideneamino)methyl]-2,3,7,8-tetrahydronaphthalen-1-yl]but-2-enylidene]-2-[(Z)-4-methanimidoylhept-1-enyl]but-1-ene-1,4-diamine
CID 88933588
N-(3-heptan-4-ylcyclopenta-1,3-dien-1-yl)-3-[(Z)-1-propyliminobut-2-en-2-yl]-5a,6-dihydro-3aH-cyclopropa[g]indol-6a-amine
CID 143757134
N-(8H-benzo[7]annulen-9-yl)-3-[(Z)-1-methyliminobut-2-en-2-yl]-4,4a-dihydroquinolin-8-amine;propane
CID 143757184
5-[(Z)-1-ethyliminobut-2-en-2-yl]-N-(3-methyl-2,3-dihydronaphthalen-1-yl)-1,1a,3a,4-tetrahydrocyclopropa[h]quinolin-7b-amine
CID 143756550
N-(8H-benzo[7]annulen-9-yl)-3-[(Z)-1-methyliminobut-2-en-2-yl]-4,4a-dihydroquinolin-8-amine
CID 143757185

Frequently Asked Questions

What is the IUPAC name of ethane;5-[(Z)-1-ethyliminobut-2-en-2-yl]-N-(3-methyl-2,3-dihydronaphthalen-1-yl)-1,1a,3a,4-tetrahydrocyclopropa[h]quinolin-7b-amine?
The IUPAC name of ethane;5-[(Z)-1-ethyliminobut-2-en-2-yl]-N-(3-methyl-2,3-dihydronaphthalen-1-yl)-1,1a,3a,4-tetrahydrocyclopropa[h]quinolin-7b-amine (CID 143756549) is ethane;5-[(Z)-1-ethyliminobut-2-en-2-yl]-N-(3-methyl-2,3-dihydronaphthalen-1-yl)-1,1a,3a,4-tetrahydrocyclopropa[h]quinolin-7b-amine.
What is the SMILES notation for ethane;5-[(Z)-1-ethyliminobut-2-en-2-yl]-N-(3-methyl-2,3-dihydronaphthalen-1-yl)-1,1a,3a,4-tetrahydrocyclopropa[h]quinolin-7b-amine?
The canonical SMILES for ethane;5-[(Z)-1-ethyliminobut-2-en-2-yl]-N-(3-methyl-2,3-dihydronaphthalen-1-yl)-1,1a,3a,4-tetrahydrocyclopropa[h]quinolin-7b-amine is C/C=C(\C=N\CC)C1=CN=C2C(C=CC3CC23NC2=c3ccccc3=CC(C)C2)C1.CC.
What is the InChIKey of ethane;5-[(Z)-1-ethyliminobut-2-en-2-yl]-N-(3-methyl-2,3-dihydronaphthalen-1-yl)-1,1a,3a,4-tetrahydrocyclopropa[h]quinolin-7b-amine?
The InChIKey is ICEYRONIEYMRIR-ADDNOGCVSA-N. The full InChI is InChI=1S/C27H31N3.C2H6/c1-4-19(16-28-5-2)22-14-21-10-11-23-15-27(23,26(21)29-17-22)30-25-13-18(3)12-20-8-6-7-9-24(20)25;1-2/h4,6-12,16-18,21,23,30H,5,13-15H2,1-3H3;1-2H3/b19-4+,28-16+;.
What are the key properties of ethane;5-[(Z)-1-ethyliminobut-2-en-2-yl]-N-(3-methyl-2,3-dihydronaphthalen-1-yl)-1,1a,3a,4-tetrahydrocyclopropa[h]quinolin-7b-amine?
ethane;5-[(Z)-1-ethyliminobut-2-en-2-yl]-N-(3-methyl-2,3-dihydronaphthalen-1-yl)-1,1a,3a,4-tetrahydrocyclopropa[h]quinolin-7b-amine has a molecular weight of 427.64 g/mol, XLogP of 4.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-[(Z)-1-ethyliminobut-2-en-2-yl]-N-(3-methyl-2,3-dihydronaphthalen-1-yl)-1,1a,3a,4-tetrahydrocyclopropa[h]quinolin-7b-amine is sourced from PubChem (CID 143756549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).