ethane;(3E)-N-ethyl-N,5-dimethyl-4-propoxyhexa-1,3,5-trien-2-amine

C15H29NO — CID 145316989

IUPACethane;(3E)-N-ethyl-N,5-dimethyl-4-propoxyhexa-1,3,5-trien-2-amine
SMILESC=C(C)/C(=C\C(=C)N(C)CC)OCCC.CC
InChIInChI=1S/C13H23NO.C2H6/c1-7-9-15-13(11(3)4)10-12(5)14(6)8-2;1-2/h10H,3,5,7-9H2,1-2,4,6H3;1-2H3/b13-10+;
InChIKeyOXDFCNVCCPRHLO-RSGUCCNWSA-N
MW239.40 g/mol
LogP4.36
Rot. Bonds7

About ethane;(3E)-N-ethyl-N,5-dimethyl-4-propoxyhexa-1,3,5-trien-2-amine

ethane;(3E)-N-ethyl-N,5-dimethyl-4-propoxyhexa-1,3,5-trien-2-amine (PubChem CID 145316989) has the molecular formula C15H29NO and a molecular weight of 239.40 g/mol. Its IUPAC name is ethane;(3E)-N-ethyl-N,5-dimethyl-4-propoxyhexa-1,3,5-trien-2-amine.

Molecular Properties

Compound Nameethane;(3E)-N-ethyl-N,5-dimethyl-4-propoxyhexa-1,3,5-trien-2-amine
PubChem CID145316989
Molecular FormulaC15H29NO
Molecular Weight239.40 g/mol
Exact Mass239.22
IUPAC Nameethane;(3E)-N-ethyl-N,5-dimethyl-4-propoxyhexa-1,3,5-trien-2-amine
SMILESC=C(C)/C(=C\C(=C)N(C)CC)OCCC.CC
InChIInChI=1S/C13H23NO.C2H6/c1-7-9-15-13(11(3)4)10-12(5)14(6)8-2;1-2/h10H,3,5,7-9H2,1-2,4,6H3;1-2H3/b13-10+;
InChIKeyOXDFCNVCCPRHLO-RSGUCCNWSA-N
XLogP4.36
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.40
LogP ≤ 54.36
H-Bond Donors ≤ 50
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

(2E,4Z)-N-ethyl-4-methoxy-N,6,7-trimethylocta-2,4,6-trien-1-amine
CID 54571566
6-(2-ethenylbut-2-enoxy)-N,N-dimethylhepta-2,4,6-trien-3-amine
CID 91547178
6-methoxy-N,N,4-trimethylhepta-2,4,6-trien-2-amine
CID 123158046
4-methoxy-N,3-dimethyl-N-penta-1,3-dien-2-ylpent-3-en-1-amine
CID 123491650
N-ethyl-6-methoxy-N-methyl-4-methylidenehepta-2,5-dien-2-amine
CID 123792144
4-ethyl-6-methoxy-N,N-dimethylhepta-2,4,6-trien-2-amine
CID 123877489
3-Methoxy-5-methyl-2-methylidene-1-prop-1-en-2-ylpyridine
CID 130255753
(Z)-N-[(2Z)-3-methoxypenta-2,4-dien-2-yl]-N-methylhex-3-en-1-amine
CID 138465845
(3Z,5E)-5-methoxy-N,N-dimethylocta-1,3,5-trien-2-amine
CID 138633519
(3Z)-4-methoxy-N-methyl-2-methylidene-N-propylhexa-3,5-dien-1-amine
CID 139539796
(2E)-2-(2-methoxy-3-methylbut-2-enylidene)-1-methyl-3-methylidenepyrrole
CID 142144047
4,7-dimethyl-3,8-dihydro-2H-cyclohepta[b][1,4]oxazine;ethane
CID 142474861

Frequently Asked Questions

What is the IUPAC name of ethane;(3E)-N-ethyl-N,5-dimethyl-4-propoxyhexa-1,3,5-trien-2-amine?
The IUPAC name of ethane;(3E)-N-ethyl-N,5-dimethyl-4-propoxyhexa-1,3,5-trien-2-amine (CID 145316989) is ethane;(3E)-N-ethyl-N,5-dimethyl-4-propoxyhexa-1,3,5-trien-2-amine.
What is the SMILES notation for ethane;(3E)-N-ethyl-N,5-dimethyl-4-propoxyhexa-1,3,5-trien-2-amine?
The canonical SMILES for ethane;(3E)-N-ethyl-N,5-dimethyl-4-propoxyhexa-1,3,5-trien-2-amine is C=C(C)/C(=C\C(=C)N(C)CC)OCCC.CC.
What is the InChIKey of ethane;(3E)-N-ethyl-N,5-dimethyl-4-propoxyhexa-1,3,5-trien-2-amine?
The InChIKey is OXDFCNVCCPRHLO-RSGUCCNWSA-N. The full InChI is InChI=1S/C13H23NO.C2H6/c1-7-9-15-13(11(3)4)10-12(5)14(6)8-2;1-2/h10H,3,5,7-9H2,1-2,4,6H3;1-2H3/b13-10+;.
What are the key properties of ethane;(3E)-N-ethyl-N,5-dimethyl-4-propoxyhexa-1,3,5-trien-2-amine?
ethane;(3E)-N-ethyl-N,5-dimethyl-4-propoxyhexa-1,3,5-trien-2-amine has a molecular weight of 239.40 g/mol, XLogP of 4.36, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3E)-N-ethyl-N,5-dimethyl-4-propoxyhexa-1,3,5-trien-2-amine is sourced from PubChem (CID 145316989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).