ethane;(3E)-5-(prop-2-enoxymethyl)hexa-1,3,5-trien-3-amine

C12H21NO — CID 143673686

IUPACethane;(3E)-5-(prop-2-enoxymethyl)hexa-1,3,5-trien-3-amine
SMILESC=CCOCC(=C)/C=C(/N)C=C.CC
InChIInChI=1S/C10H15NO.C2H6/c1-4-6-12-8-9(3)7-10(11)5-2;1-2/h4-5,7H,1-3,6,8,11H2;1-2H3/b10-7+;
InChIKeyMKRGMWNWNKBANK-HCUGZAAXSA-N
MW195.31 g/mol
LogP2.80
Rot. Bonds6

About ethane;(3E)-5-(prop-2-enoxymethyl)hexa-1,3,5-trien-3-amine

ethane;(3E)-5-(prop-2-enoxymethyl)hexa-1,3,5-trien-3-amine (PubChem CID 143673686) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is ethane;(3E)-5-(prop-2-enoxymethyl)hexa-1,3,5-trien-3-amine.

Molecular Properties

Compound Nameethane;(3E)-5-(prop-2-enoxymethyl)hexa-1,3,5-trien-3-amine
PubChem CID143673686
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Nameethane;(3E)-5-(prop-2-enoxymethyl)hexa-1,3,5-trien-3-amine
SMILESC=CCOCC(=C)/C=C(/N)C=C.CC
InChIInChI=1S/C10H15NO.C2H6/c1-4-6-12-8-9(3)7-10(11)5-2;1-2/h4-5,7H,1-3,6,8,11H2;1-2H3/b10-7+;
InChIKeyMKRGMWNWNKBANK-HCUGZAAXSA-N
XLogP2.80
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethane;(3E)-5-(prop-2-enoxymethyl)hexa-1,3,5-trien-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethane;(3E)-5-(prop-2-enoxymethyl)hexa-1,3,5-trien-3-amine?
The IUPAC name of ethane;(3E)-5-(prop-2-enoxymethyl)hexa-1,3,5-trien-3-amine (CID 143673686) is ethane;(3E)-5-(prop-2-enoxymethyl)hexa-1,3,5-trien-3-amine.
What is the SMILES notation for ethane;(3E)-5-(prop-2-enoxymethyl)hexa-1,3,5-trien-3-amine?
The canonical SMILES for ethane;(3E)-5-(prop-2-enoxymethyl)hexa-1,3,5-trien-3-amine is C=CCOCC(=C)/C=C(/N)C=C.CC.
What is the InChIKey of ethane;(3E)-5-(prop-2-enoxymethyl)hexa-1,3,5-trien-3-amine?
The InChIKey is MKRGMWNWNKBANK-HCUGZAAXSA-N. The full InChI is InChI=1S/C10H15NO.C2H6/c1-4-6-12-8-9(3)7-10(11)5-2;1-2/h4-5,7H,1-3,6,8,11H2;1-2H3/b10-7+;.
What are the key properties of ethane;(3E)-5-(prop-2-enoxymethyl)hexa-1,3,5-trien-3-amine?
ethane;(3E)-5-(prop-2-enoxymethyl)hexa-1,3,5-trien-3-amine has a molecular weight of 195.31 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3E)-5-(prop-2-enoxymethyl)hexa-1,3,5-trien-3-amine is sourced from PubChem (CID 143673686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).