ethane;(1E,3Z)-N-ethyl-N-[(4-methoxycyclohexa-1,5-dien-1-yl)methyl]-4-methylhexa-1,3,5-trien-1-amine

C19H31NO — CID 142549975

IUPACethane;(1E,3Z)-N-ethyl-N-[(4-methoxycyclohexa-1,5-dien-1-yl)methyl]-4-methylhexa-1,3,5-trien-1-amine
SMILESC=C/C(C)=C\C=C\N(CC)CC1=CCC(OC)C=C1.CC
InChIInChI=1S/C17H25NO.C2H6/c1-5-15(3)8-7-13-18(6-2)14-16-9-11-17(19-4)12-10-16;1-2/h5,7-11,13,17H,1,6,12,14H2,2-4H3;1-2H3/b13-7+,15-8-;
InChIKeyABDNLOOCBXBLGH-AEJWOSBRSA-N
MW289.46 g/mol
LogP4.88
Rot. Bonds7

About ethane;(1E,3Z)-N-ethyl-N-[(4-methoxycyclohexa-1,5-dien-1-yl)methyl]-4-methylhexa-1,3,5-trien-1-amine

ethane;(1E,3Z)-N-ethyl-N-[(4-methoxycyclohexa-1,5-dien-1-yl)methyl]-4-methylhexa-1,3,5-trien-1-amine (PubChem CID 142549975) has the molecular formula C19H31NO and a molecular weight of 289.46 g/mol. Its IUPAC name is ethane;(1E,3Z)-N-ethyl-N-[(4-methoxycyclohexa-1,5-dien-1-yl)methyl]-4-methylhexa-1,3,5-trien-1-amine.

Molecular Properties

Compound Nameethane;(1E,3Z)-N-ethyl-N-[(4-methoxycyclohexa-1,5-dien-1-yl)methyl]-4-methylhexa-1,3,5-trien-1-amine
PubChem CID142549975
Molecular FormulaC19H31NO
Molecular Weight289.46 g/mol
Exact Mass289.24
IUPAC Nameethane;(1E,3Z)-N-ethyl-N-[(4-methoxycyclohexa-1,5-dien-1-yl)methyl]-4-methylhexa-1,3,5-trien-1-amine
SMILESC=C/C(C)=C\C=C\N(CC)CC1=CCC(OC)C=C1.CC
InChIInChI=1S/C17H25NO.C2H6/c1-5-15(3)8-7-13-18(6-2)14-16-9-11-17(19-4)12-10-16;1-2/h5,7-11,13,17H,1,6,12,14H2,2-4H3;1-2H3/b13-7+,15-8-;
InChIKeyABDNLOOCBXBLGH-AEJWOSBRSA-N
XLogP4.88
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.46
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethane;(1E,3Z)-N-ethyl-N-[(4-methoxycyclohexa-1,5-dien-1-yl)methyl]-4-methylhexa-1,3,5-trien-1-amine with MolForge

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Related Compounds

(1Z)-N,N-dimethyl-8-oxatricyclo[10.4.0.02,7]hexadeca-1,3,5,11,13,15-hexaen-9-amine
CID 56994850
5-(5-methoxy-1-methyl-2H-pyridin-3-yl)pent-4-en-2-ol
CID 66745989
5-[(E)-but-1-enyl]-3-(methoxymethyl)-1-methyl-2H-pyridine
CID 70255589
1-butan-2-yloxy-N,N-dipropylcyclohexa-2,4-dien-1-amine
CID 70583339
4E-N-methyl-5-(5-methoxy-3-pyridyl)-4-penten-2ol
CID 86585127
4-[(E)-2-(2,3-dihydrofuran-2-yl)ethenyl]-1-methyl-3,6-dihydro-2H-pyridine
CID 88982036
N,N-dimethyl-3-(4-methylcyclohexa-2,4-dien-1-yl)oxypropan-1-amine
CID 89122683
N-[(3-methoxy-2,7-dimethylcyclohepta-1,4,6-trien-1-yl)methyl]-N-methylethanamine
CID 90965697
N-hexyl-N-[(4-methoxycyclohexa-1,5-dien-1-yl)methyl]hexan-1-amine
CID 138518670
N-ethyl-N-[(4-methoxycyclohexa-1,5-dien-1-yl)methyl]-2-[(1Z)-penta-1,4-dienoxy]ethanamine
CID 138518898
N-ethyl-N-[(4-methoxycyclohexa-1,5-dien-1-yl)methyl]-3-methylbutan-1-amine
CID 138519062
(2Z,4E)-N-ethyl-1-methoxy-N-[(4-methoxycyclohexa-1,5-dien-1-yl)methyl]hepta-2,4-dien-4-amine
CID 138519123

Frequently Asked Questions

What is the IUPAC name of ethane;(1E,3Z)-N-ethyl-N-[(4-methoxycyclohexa-1,5-dien-1-yl)methyl]-4-methylhexa-1,3,5-trien-1-amine?
The IUPAC name of ethane;(1E,3Z)-N-ethyl-N-[(4-methoxycyclohexa-1,5-dien-1-yl)methyl]-4-methylhexa-1,3,5-trien-1-amine (CID 142549975) is ethane;(1E,3Z)-N-ethyl-N-[(4-methoxycyclohexa-1,5-dien-1-yl)methyl]-4-methylhexa-1,3,5-trien-1-amine.
What is the SMILES notation for ethane;(1E,3Z)-N-ethyl-N-[(4-methoxycyclohexa-1,5-dien-1-yl)methyl]-4-methylhexa-1,3,5-trien-1-amine?
The canonical SMILES for ethane;(1E,3Z)-N-ethyl-N-[(4-methoxycyclohexa-1,5-dien-1-yl)methyl]-4-methylhexa-1,3,5-trien-1-amine is C=C/C(C)=C\C=C\N(CC)CC1=CCC(OC)C=C1.CC.
What is the InChIKey of ethane;(1E,3Z)-N-ethyl-N-[(4-methoxycyclohexa-1,5-dien-1-yl)methyl]-4-methylhexa-1,3,5-trien-1-amine?
The InChIKey is ABDNLOOCBXBLGH-AEJWOSBRSA-N. The full InChI is InChI=1S/C17H25NO.C2H6/c1-5-15(3)8-7-13-18(6-2)14-16-9-11-17(19-4)12-10-16;1-2/h5,7-11,13,17H,1,6,12,14H2,2-4H3;1-2H3/b13-7+,15-8-;.
What are the key properties of ethane;(1E,3Z)-N-ethyl-N-[(4-methoxycyclohexa-1,5-dien-1-yl)methyl]-4-methylhexa-1,3,5-trien-1-amine?
ethane;(1E,3Z)-N-ethyl-N-[(4-methoxycyclohexa-1,5-dien-1-yl)methyl]-4-methylhexa-1,3,5-trien-1-amine has a molecular weight of 289.46 g/mol, XLogP of 4.88, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(1E,3Z)-N-ethyl-N-[(4-methoxycyclohexa-1,5-dien-1-yl)methyl]-4-methylhexa-1,3,5-trien-1-amine is sourced from PubChem (CID 142549975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).