ethane;(3E)-2-methoxy-5-methylhexa-1,3,5-trien-3-amine

C12H25NO — CID 143256489

IUPACethane;(3E)-2-methoxy-5-methylhexa-1,3,5-trien-3-amine
SMILESC=C(C)/C=C(/N)C(=C)OC.CC.CC
InChIInChI=1S/C8H13NO.2C2H6/c1-6(2)5-8(9)7(3)10-4;2*1-2/h5H,1,3,9H2,2,4H3;2*1-2H3/b8-5+;;
InChIKeySARZGYKBNQLQSU-RMZRELHQSA-N
MW199.34 g/mol
LogP3.62
Rot. Bonds3

About ethane;(3E)-2-methoxy-5-methylhexa-1,3,5-trien-3-amine

ethane;(3E)-2-methoxy-5-methylhexa-1,3,5-trien-3-amine (PubChem CID 143256489) has the molecular formula C12H25NO and a molecular weight of 199.34 g/mol. Its IUPAC name is ethane;(3E)-2-methoxy-5-methylhexa-1,3,5-trien-3-amine.

Molecular Properties

Compound Nameethane;(3E)-2-methoxy-5-methylhexa-1,3,5-trien-3-amine
PubChem CID143256489
Molecular FormulaC12H25NO
Molecular Weight199.34 g/mol
Exact Mass199.19
IUPAC Nameethane;(3E)-2-methoxy-5-methylhexa-1,3,5-trien-3-amine
SMILESC=C(C)/C=C(/N)C(=C)OC.CC.CC
InChIInChI=1S/C8H13NO.2C2H6/c1-6(2)5-8(9)7(3)10-4;2*1-2/h5H,1,3,9H2,2,4H3;2*1-2H3/b8-5+;;
InChIKeySARZGYKBNQLQSU-RMZRELHQSA-N
XLogP3.62
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.34
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(3Z)-3-ethylidene-5-fluoro-6-methoxy-4-methylidenecyclohexa-1,5-dien-1-amine
CID 177202516
(4E)-4-(2,2-difluoroethoxy)-2,6-dimethylhepta-2,4,6-trien-3-amine
CID 156872451
4-Methoxy-2,6-dimethylbenzene-5-id-1-amine;yttrium
CID 60083203
(3E)-2-propan-2-yloxyhexa-1,3-dien-3-amine
CID 88945607
(1Z,3E)-4-methoxy-2-methylhexa-1,3,5-triene-1,5-diamine
CID 89204076
(3E,5Z,7E)-5-methoxy-6,7-dimethylnona-3,5,7-trien-3-amine
CID 89240453
(3E,5Z)-3,7-dimethoxy-5-methylhepta-1,3,5-trien-2-amine
CID 90137721
(3Z,5E,7Z)-6-methoxy-2,2-dimethylnona-3,5,7-trien-3-amine
CID 129028276
N-[(3E,5E)-2,6-dimethyl-7-prop-1-en-2-yloxyhepta-1,3,5-trien-3-yl]thiohydroxylamine
CID 130374425
(3E,5E)-5-methoxyocta-1,3,5-trien-4-amine
CID 137427546
(2E,4E)-3-methoxy-7-methylocta-2,4,6-trien-4-amine
CID 137427593
(2E,4Z)-1-methoxy-5-methylhepta-2,4-dien-2-amine
CID 137427596

Frequently Asked Questions

What is the IUPAC name of ethane;(3E)-2-methoxy-5-methylhexa-1,3,5-trien-3-amine?
The IUPAC name of ethane;(3E)-2-methoxy-5-methylhexa-1,3,5-trien-3-amine (CID 143256489) is ethane;(3E)-2-methoxy-5-methylhexa-1,3,5-trien-3-amine.
What is the SMILES notation for ethane;(3E)-2-methoxy-5-methylhexa-1,3,5-trien-3-amine?
The canonical SMILES for ethane;(3E)-2-methoxy-5-methylhexa-1,3,5-trien-3-amine is C=C(C)/C=C(/N)C(=C)OC.CC.CC.
What is the InChIKey of ethane;(3E)-2-methoxy-5-methylhexa-1,3,5-trien-3-amine?
The InChIKey is SARZGYKBNQLQSU-RMZRELHQSA-N. The full InChI is InChI=1S/C8H13NO.2C2H6/c1-6(2)5-8(9)7(3)10-4;2*1-2/h5H,1,3,9H2,2,4H3;2*1-2H3/b8-5+;;.
What are the key properties of ethane;(3E)-2-methoxy-5-methylhexa-1,3,5-trien-3-amine?
ethane;(3E)-2-methoxy-5-methylhexa-1,3,5-trien-3-amine has a molecular weight of 199.34 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3E)-2-methoxy-5-methylhexa-1,3,5-trien-3-amine is sourced from PubChem (CID 143256489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).