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

C12H23NO — CID 164573779

IUPACethane;(3E)-N-ethyl-2-methoxy-5-methylhexa-1,3,5-trien-3-amine
SMILESC=C(C)/C=C(/NCC)C(=C)OC.CC
InChIInChI=1S/C10H17NO.C2H6/c1-6-11-10(7-8(2)3)9(4)12-5;1-2/h7,11H,2,4,6H2,1,3,5H3;1-2H3/b10-7+;
InChIKeyGFHUTJJORFSYFY-HCUGZAAXSA-N
MW197.32 g/mol
LogP3.24
Rot. Bonds5

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

ethane;(3E)-N-ethyl-2-methoxy-5-methylhexa-1,3,5-trien-3-amine (PubChem CID 164573779) has the molecular formula C12H23NO and a molecular weight of 197.32 g/mol. Its IUPAC name is ethane;(3E)-N-ethyl-2-methoxy-5-methylhexa-1,3,5-trien-3-amine.

Molecular Properties

Compound Nameethane;(3E)-N-ethyl-2-methoxy-5-methylhexa-1,3,5-trien-3-amine
PubChem CID164573779
Molecular FormulaC12H23NO
Molecular Weight197.32 g/mol
Exact Mass197.18
IUPAC Nameethane;(3E)-N-ethyl-2-methoxy-5-methylhexa-1,3,5-trien-3-amine
SMILESC=C(C)/C=C(/NCC)C(=C)OC.CC
InChIInChI=1S/C10H17NO.C2H6/c1-6-11-10(7-8(2)3)9(4)12-5;1-2/h7,11H,2,4,6H2,1,3,5H3;1-2H3/b10-7+;
InChIKeyGFHUTJJORFSYFY-HCUGZAAXSA-N
XLogP3.24
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.32
LogP ≤ 53.24
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

5-[(Z)-3-methylbut-1-enyl]-6-[(Z)-prop-1-enyl]-3,4-dihydro-2H-1,4-oxazine
CID 70330097
(3E,5E)-5-N-(2-methoxyethyl)-2-methylhepta-1,3,5-triene-3,5-diamine
CID 88899433
(3E)-6-(3-methoxyprop-1-en-2-ylamino)-4-methylhexa-1,3-dien-2-ol
CID 88953843
6-ethenyl-5-[(Z)-3-methylbut-1-enyl]-3,4-dihydro-2H-1,4-oxazine
CID 89334732
(3E)-3-[(Z)-2-methylbut-2-enylidene]-2-methylidene-1,4-oxazepane
CID 130320370
(3E)-N-ethyl-5-methoxyhexa-3,5-dien-3-amine
CID 134333921
(3E)-5-methoxy-N-propylhexa-3,5-dien-3-amine
CID 134334085
(3E,5Z)-3-methoxy-N,5-dimethylhepta-1,3,5-trien-2-amine
CID 137427656
2-[[(2E,4Z)-6-amino-1-methoxy-4-methylhepta-2,4,6-trien-2-yl]amino]ethanol
CID 138456920
5-methyl-6-[(1Z)-3-methylbuta-1,3-dienyl]-3,4-dihydro-2H-1,4-oxazine
CID 139397113
8-Methyl-4,6-dihydrocyclohepta[b][1,4]oxazine
CID 141792199
6-ethenyl-5-prop-1-en-2-yl-3,4-dihydro-2H-1,4-oxazine
CID 141890450

Frequently Asked Questions

What is the IUPAC name of ethane;(3E)-N-ethyl-2-methoxy-5-methylhexa-1,3,5-trien-3-amine?
The IUPAC name of ethane;(3E)-N-ethyl-2-methoxy-5-methylhexa-1,3,5-trien-3-amine (CID 164573779) is ethane;(3E)-N-ethyl-2-methoxy-5-methylhexa-1,3,5-trien-3-amine.
What is the SMILES notation for ethane;(3E)-N-ethyl-2-methoxy-5-methylhexa-1,3,5-trien-3-amine?
The canonical SMILES for ethane;(3E)-N-ethyl-2-methoxy-5-methylhexa-1,3,5-trien-3-amine is C=C(C)/C=C(/NCC)C(=C)OC.CC.
What is the InChIKey of ethane;(3E)-N-ethyl-2-methoxy-5-methylhexa-1,3,5-trien-3-amine?
The InChIKey is GFHUTJJORFSYFY-HCUGZAAXSA-N. The full InChI is InChI=1S/C10H17NO.C2H6/c1-6-11-10(7-8(2)3)9(4)12-5;1-2/h7,11H,2,4,6H2,1,3,5H3;1-2H3/b10-7+;.
What are the key properties of ethane;(3E)-N-ethyl-2-methoxy-5-methylhexa-1,3,5-trien-3-amine?
ethane;(3E)-N-ethyl-2-methoxy-5-methylhexa-1,3,5-trien-3-amine has a molecular weight of 197.32 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3E)-N-ethyl-2-methoxy-5-methylhexa-1,3,5-trien-3-amine is sourced from PubChem (CID 164573779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).