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

C14H29NO — CID 143503839

IUPACethane;(3Z)-N-ethyl-5-methoxy-N-methylhexa-1,3,5-trien-2-amine
SMILESC=C(/C=C\C(=C)N(C)CC)OC.CC.CC
InChIInChI=1S/C10H17NO.2C2H6/c1-6-11(4)9(2)7-8-10(3)12-5;2*1-2/h7-8H,2-3,6H2,1,4-5H3;2*1-2H3/b8-7-;;
InChIKeyBZOGAOPUEKSCSP-OTMFCZTRSA-N
MW227.39 g/mol
LogP4.22
Rot. Bonds5

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

ethane;(3Z)-N-ethyl-5-methoxy-N-methylhexa-1,3,5-trien-2-amine (PubChem CID 143503839) has the molecular formula C14H29NO and a molecular weight of 227.39 g/mol. Its IUPAC name is ethane;(3Z)-N-ethyl-5-methoxy-N-methylhexa-1,3,5-trien-2-amine.

Molecular Properties

Compound Nameethane;(3Z)-N-ethyl-5-methoxy-N-methylhexa-1,3,5-trien-2-amine
PubChem CID143503839
Molecular FormulaC14H29NO
Molecular Weight227.39 g/mol
Exact Mass227.22
IUPAC Nameethane;(3Z)-N-ethyl-5-methoxy-N-methylhexa-1,3,5-trien-2-amine
SMILESC=C(/C=C\C(=C)N(C)CC)OC.CC.CC
InChIInChI=1S/C10H17NO.2C2H6/c1-6-11(4)9(2)7-8-10(3)12-5;2*1-2/h7-8H,2-3,6H2,1,4-5H3;2*1-2H3/b8-7-;;
InChIKeyBZOGAOPUEKSCSP-OTMFCZTRSA-N
XLogP4.22
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.39
LogP ≤ 54.22
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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Frequently Asked Questions

What is the IUPAC name of ethane;(3Z)-N-ethyl-5-methoxy-N-methylhexa-1,3,5-trien-2-amine?
The IUPAC name of ethane;(3Z)-N-ethyl-5-methoxy-N-methylhexa-1,3,5-trien-2-amine (CID 143503839) is ethane;(3Z)-N-ethyl-5-methoxy-N-methylhexa-1,3,5-trien-2-amine.
What is the SMILES notation for ethane;(3Z)-N-ethyl-5-methoxy-N-methylhexa-1,3,5-trien-2-amine?
The canonical SMILES for ethane;(3Z)-N-ethyl-5-methoxy-N-methylhexa-1,3,5-trien-2-amine is C=C(/C=C\C(=C)N(C)CC)OC.CC.CC.
What is the InChIKey of ethane;(3Z)-N-ethyl-5-methoxy-N-methylhexa-1,3,5-trien-2-amine?
The InChIKey is BZOGAOPUEKSCSP-OTMFCZTRSA-N. The full InChI is InChI=1S/C10H17NO.2C2H6/c1-6-11(4)9(2)7-8-10(3)12-5;2*1-2/h7-8H,2-3,6H2,1,4-5H3;2*1-2H3/b8-7-;;.
What are the key properties of ethane;(3Z)-N-ethyl-5-methoxy-N-methylhexa-1,3,5-trien-2-amine?
ethane;(3Z)-N-ethyl-5-methoxy-N-methylhexa-1,3,5-trien-2-amine has a molecular weight of 227.39 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3Z)-N-ethyl-5-methoxy-N-methylhexa-1,3,5-trien-2-amine is sourced from PubChem (CID 143503839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).