N-(8H-benzo[7]annulen-9-yl)-3-[(Z)-1-methyliminobut-2-en-2-yl]-4,4a-dihydroquinolin-8-amine;propane

C28H33N3 — CID 143757184

IUPACN-(8H-benzo[7]annulen-9-yl)-3-[(Z)-1-methyliminobut-2-en-2-yl]-4,4a-dihydroquinolin-8-amine;propane
SMILESC/C=C(\C=N\C)C1=CN=C2C(NC3=c4ccccc4=CC=CC3)=CC=CC2C1.CCC
InChIInChI=1S/C25H25N3.C3H8/c1-3-18(16-26-2)21-15-20-11-8-14-24(25(20)27-17-21)28-23-13-7-5-10-19-9-4-6-12-22(19)23;1-3-2/h3-12,14,16-17,20,28H,13,15H2,1-2H3;3H2,1-2H3/b18-3+,26-16+;
InChIKeySHTFVXBEKGRTDX-UVXQETKJSA-N
MW411.59 g/mol
LogP4.99
Rot. Bonds4

About N-(8H-benzo[7]annulen-9-yl)-3-[(Z)-1-methyliminobut-2-en-2-yl]-4,4a-dihydroquinolin-8-amine;propane

N-(8H-benzo[7]annulen-9-yl)-3-[(Z)-1-methyliminobut-2-en-2-yl]-4,4a-dihydroquinolin-8-amine;propane (PubChem CID 143757184) has the molecular formula C28H33N3 and a molecular weight of 411.59 g/mol. Its IUPAC name is N-(8H-benzo[7]annulen-9-yl)-3-[(Z)-1-methyliminobut-2-en-2-yl]-4,4a-dihydroquinolin-8-amine;propane.

Molecular Properties

Compound NameN-(8H-benzo[7]annulen-9-yl)-3-[(Z)-1-methyliminobut-2-en-2-yl]-4,4a-dihydroquinolin-8-amine;propane
PubChem CID143757184
Molecular FormulaC28H33N3
Molecular Weight411.59 g/mol
Exact Mass411.27
IUPAC NameN-(8H-benzo[7]annulen-9-yl)-3-[(Z)-1-methyliminobut-2-en-2-yl]-4,4a-dihydroquinolin-8-amine;propane
SMILESC/C=C(\C=N\C)C1=CN=C2C(NC3=c4ccccc4=CC=CC3)=CC=CC2C1.CCC
InChIInChI=1S/C25H25N3.C3H8/c1-3-18(16-26-2)21-15-20-11-8-14-24(25(20)27-17-21)28-23-13-7-5-10-19-9-4-6-12-22(19)23;1-3-2/h3-12,14,16-17,20,28H,13,15H2,1-2H3;3H2,1-2H3/b18-3+,26-16+;
InChIKeySHTFVXBEKGRTDX-UVXQETKJSA-N
XLogP4.99
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.59
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(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-[1-[5-[(3E)-5-iminopenta-1,3-dien-3-yl]-4-[(1Z,3Z)-penta-1,3-dienyl]-3H-pyrrol-2-yl]ethenyl]-1-prop-2-enylcyclohexan-1-amine
CID 143722122
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
3-[(Z)-1-ethenyliminobut-2-en-2-yl]-N-(3-heptan-4-ylcyclopenta-1,3-dien-1-yl)-5-methyl-4,5-dihydro-3aH-indol-7-amine
CID 143756685
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
(Z)-1-cyclohexyl-N-ethyl-3-imino-N-methyl-3-(2-methyl-2,3-dihydronaphthalen-1-yl)prop-1-en-1-amine
CID 164011538
(Z,5Z)-4-ethyl-6-methylidene-9-methylimino-5-(2-methylpropylidene)-N-prop-1-en-2-ylnon-7-en-1-amine
CID 167169105
2-[6-[Amino-(4-cyclohexyliminopiperidin-3-ylidene)methyl]-1,3,4,5,6,7-hexahydro-2-benzazepin-2-yl]-3-methyliminoprop-1-en-1-amine
CID 173966025
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 N-(8H-benzo[7]annulen-9-yl)-3-[(Z)-1-methyliminobut-2-en-2-yl]-4,4a-dihydroquinolin-8-amine;propane?
The IUPAC name of N-(8H-benzo[7]annulen-9-yl)-3-[(Z)-1-methyliminobut-2-en-2-yl]-4,4a-dihydroquinolin-8-amine;propane (CID 143757184) is N-(8H-benzo[7]annulen-9-yl)-3-[(Z)-1-methyliminobut-2-en-2-yl]-4,4a-dihydroquinolin-8-amine;propane.
What is the SMILES notation for N-(8H-benzo[7]annulen-9-yl)-3-[(Z)-1-methyliminobut-2-en-2-yl]-4,4a-dihydroquinolin-8-amine;propane?
The canonical SMILES for N-(8H-benzo[7]annulen-9-yl)-3-[(Z)-1-methyliminobut-2-en-2-yl]-4,4a-dihydroquinolin-8-amine;propane is C/C=C(\C=N\C)C1=CN=C2C(NC3=c4ccccc4=CC=CC3)=CC=CC2C1.CCC.
What is the InChIKey of N-(8H-benzo[7]annulen-9-yl)-3-[(Z)-1-methyliminobut-2-en-2-yl]-4,4a-dihydroquinolin-8-amine;propane?
The InChIKey is SHTFVXBEKGRTDX-UVXQETKJSA-N. The full InChI is InChI=1S/C25H25N3.C3H8/c1-3-18(16-26-2)21-15-20-11-8-14-24(25(20)27-17-21)28-23-13-7-5-10-19-9-4-6-12-22(19)23;1-3-2/h3-12,14,16-17,20,28H,13,15H2,1-2H3;3H2,1-2H3/b18-3+,26-16+;.
What are the key properties of N-(8H-benzo[7]annulen-9-yl)-3-[(Z)-1-methyliminobut-2-en-2-yl]-4,4a-dihydroquinolin-8-amine;propane?
N-(8H-benzo[7]annulen-9-yl)-3-[(Z)-1-methyliminobut-2-en-2-yl]-4,4a-dihydroquinolin-8-amine;propane has a molecular weight of 411.59 g/mol, XLogP of 4.99, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(8H-benzo[7]annulen-9-yl)-3-[(Z)-1-methyliminobut-2-en-2-yl]-4,4a-dihydroquinolin-8-amine;propane is sourced from PubChem (CID 143757184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).