ethane;3-methyl-6,7-dihydroquinoline;N-methyl-N-[(3Z)-3-methyl-4-(propan-2-ylideneamino)penta-1,3-dien-2-yl]cyclopropanamine;prop-1-ene

C28H45N3 — CID 157040465

IUPACethane;3-methyl-6,7-dihydroquinoline;N-methyl-N-[(3Z)-3-methyl-4-(propan-2-ylideneamino)penta-1,3-dien-2-yl]cyclopropanamine;prop-1-ene
SMILESC=C(/C(C)=C(/C)N=C(C)C)N(C)C1CC1.C=CC.CC.Cc1cnc2c(c1)=CCCC=2
InChIInChI=1S/C13H22N2.C10H11N.C3H6.C2H6/c1-9(2)14-11(4)10(3)12(5)15(6)13-7-8-13;1-8-6-9-4-2-3-5-10(9)11-7-8;1-3-2;1-2/h13H,5,7-8H2,1-4,6H3;4-7H,2-3H2,1H3;3H,1H2,2H3;1-2H3/b11-10-;;;
InChIKeyVEXOLZGXNWEASO-RVVQQURLSA-N
MW423.69 g/mol
LogP6.33
Rot. Bonds4

About ethane;3-methyl-6,7-dihydroquinoline;N-methyl-N-[(3Z)-3-methyl-4-(propan-2-ylideneamino)penta-1,3-dien-2-yl]cyclopropanamine;prop-1-ene

ethane;3-methyl-6,7-dihydroquinoline;N-methyl-N-[(3Z)-3-methyl-4-(propan-2-ylideneamino)penta-1,3-dien-2-yl]cyclopropanamine;prop-1-ene (PubChem CID 157040465) has the molecular formula C28H45N3 and a molecular weight of 423.69 g/mol. Its IUPAC name is ethane;3-methyl-6,7-dihydroquinoline;N-methyl-N-[(3Z)-3-methyl-4-(propan-2-ylideneamino)penta-1,3-dien-2-yl]cyclopropanamine;prop-1-ene.

Molecular Properties

Compound Nameethane;3-methyl-6,7-dihydroquinoline;N-methyl-N-[(3Z)-3-methyl-4-(propan-2-ylideneamino)penta-1,3-dien-2-yl]cyclopropanamine;prop-1-ene
PubChem CID157040465
Molecular FormulaC28H45N3
Molecular Weight423.69 g/mol
Exact Mass423.36
IUPAC Nameethane;3-methyl-6,7-dihydroquinoline;N-methyl-N-[(3Z)-3-methyl-4-(propan-2-ylideneamino)penta-1,3-dien-2-yl]cyclopropanamine;prop-1-ene
SMILESC=C(/C(C)=C(/C)N=C(C)C)N(C)C1CC1.C=CC.CC.Cc1cnc2c(c1)=CCCC=2
InChIInChI=1S/C13H22N2.C10H11N.C3H6.C2H6/c1-9(2)14-11(4)10(3)12(5)15(6)13-7-8-13;1-8-6-9-4-2-3-5-10(9)11-7-8;1-3-2;1-2/h13H,5,7-8H2,1-4,6H3;4-7H,2-3H2,1H3;3H,1H2,2H3;1-2H3/b11-10-;;;
InChIKeyVEXOLZGXNWEASO-RVVQQURLSA-N
XLogP6.33
TPSA28.49 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.69
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethane;3-methyl-6,7-dihydroquinoline;N-methyl-N-[(3Z)-3-methyl-4-(propan-2-ylideneamino)penta-1,3-dien-2-yl]cyclopropanamine;prop-1-ene with MolForge

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Related Compounds

2-Diethylamino-3h-acridine
CID 137346134
N-cyclopropyl-N-methyl-3-prop-1-enyl-2-azabicyclo[6.4.0]dodeca-1,3,6,7,9,11-hexaen-4-amine
CID 90937480
5-methyl-6-methylidene-2-[(3E)-penta-1,3-dien-3-yl]-2,3-dihydro-1,5-naphthyridine
CID 130443356
(3Z)-3-ethenyl-N,4-dimethyl-6-(methyliminomethyl)-N-propan-2-ylhepta-1,3,6-trien-2-amine
CID 132223438
(2Z,4E)-N-methyl-4-[(Z)-(2-methyl-5-methylidene-4-pyridinylidene)methyl]-N-prop-1-en-2-ylhexa-2,4-dien-3-amine
CID 142584174
ethane;1-[(2Z,4E)-4-ethenylhexa-2,4-dien-3-yl]-3-methyl-2-methylidenepyrazine;methylcyclopropane
CID 143756625
2-(6-methyl-2H-pyridin-1-id-2-yl)-6,7-dihydroquinoline
CID 144290696
Ethane;2-methyl-1-propan-2-yl-6,7-dihydroquinolin-1-ium
CID 144465539
(2Z,4E)-5-[1-(cyclopropylmethyl)-3-prop-1-en-2-yl-2H-pyridin-6-yl]-N-methylhexa-2,4-dien-1-imine;ethane
CID 145358442
N-ethyl-N-methyl-2,3-dihydroacridin-9-amine
CID 142881746
2-Methyl-1-propan-2-yl-6,7-dihydroquinolin-1-ium
CID 144465540
(2Z,4E)-5-[1-(cyclopropylmethyl)-3-prop-1-en-2-yl-2H-pyridin-6-yl]-N-methylhexa-2,4-dien-1-imine
CID 145358443

Frequently Asked Questions

What is the IUPAC name of ethane;3-methyl-6,7-dihydroquinoline;N-methyl-N-[(3Z)-3-methyl-4-(propan-2-ylideneamino)penta-1,3-dien-2-yl]cyclopropanamine;prop-1-ene?
The IUPAC name of ethane;3-methyl-6,7-dihydroquinoline;N-methyl-N-[(3Z)-3-methyl-4-(propan-2-ylideneamino)penta-1,3-dien-2-yl]cyclopropanamine;prop-1-ene (CID 157040465) is ethane;3-methyl-6,7-dihydroquinoline;N-methyl-N-[(3Z)-3-methyl-4-(propan-2-ylideneamino)penta-1,3-dien-2-yl]cyclopropanamine;prop-1-ene.
What is the SMILES notation for ethane;3-methyl-6,7-dihydroquinoline;N-methyl-N-[(3Z)-3-methyl-4-(propan-2-ylideneamino)penta-1,3-dien-2-yl]cyclopropanamine;prop-1-ene?
The canonical SMILES for ethane;3-methyl-6,7-dihydroquinoline;N-methyl-N-[(3Z)-3-methyl-4-(propan-2-ylideneamino)penta-1,3-dien-2-yl]cyclopropanamine;prop-1-ene is C=C(/C(C)=C(/C)N=C(C)C)N(C)C1CC1.C=CC.CC.Cc1cnc2c(c1)=CCCC=2.
What is the InChIKey of ethane;3-methyl-6,7-dihydroquinoline;N-methyl-N-[(3Z)-3-methyl-4-(propan-2-ylideneamino)penta-1,3-dien-2-yl]cyclopropanamine;prop-1-ene?
The InChIKey is VEXOLZGXNWEASO-RVVQQURLSA-N. The full InChI is InChI=1S/C13H22N2.C10H11N.C3H6.C2H6/c1-9(2)14-11(4)10(3)12(5)15(6)13-7-8-13;1-8-6-9-4-2-3-5-10(9)11-7-8;1-3-2;1-2/h13H,5,7-8H2,1-4,6H3;4-7H,2-3H2,1H3;3H,1H2,2H3;1-2H3/b11-10-;;;.
What are the key properties of ethane;3-methyl-6,7-dihydroquinoline;N-methyl-N-[(3Z)-3-methyl-4-(propan-2-ylideneamino)penta-1,3-dien-2-yl]cyclopropanamine;prop-1-ene?
ethane;3-methyl-6,7-dihydroquinoline;N-methyl-N-[(3Z)-3-methyl-4-(propan-2-ylideneamino)penta-1,3-dien-2-yl]cyclopropanamine;prop-1-ene has a molecular weight of 423.69 g/mol, XLogP of 6.33, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-methyl-6,7-dihydroquinoline;N-methyl-N-[(3Z)-3-methyl-4-(propan-2-ylideneamino)penta-1,3-dien-2-yl]cyclopropanamine;prop-1-ene is sourced from PubChem (CID 157040465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).