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

C12H23NO — CID 153333985

IUPACethane;(3Z)-N-(2-methoxyethyl)-5-methylhexa-1,3,5-trien-2-amine
SMILESC=C(C)/C=C\C(=C)NCCOC.CC
InChIInChI=1S/C10H17NO.C2H6/c1-9(2)5-6-10(3)11-7-8-12-4;1-2/h5-6,11H,1,3,7-8H2,2,4H3;1-2H3/b6-5-;
InChIKeyISXQMHMZLCQROA-YSMBQZINSA-N
MW197.32 g/mol
LogP2.89
Rot. Bonds6

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

ethane;(3Z)-N-(2-methoxyethyl)-5-methylhexa-1,3,5-trien-2-amine (PubChem CID 153333985) has the molecular formula C12H23NO and a molecular weight of 197.32 g/mol. Its IUPAC name is ethane;(3Z)-N-(2-methoxyethyl)-5-methylhexa-1,3,5-trien-2-amine.

Molecular Properties

Compound Nameethane;(3Z)-N-(2-methoxyethyl)-5-methylhexa-1,3,5-trien-2-amine
PubChem CID153333985
Molecular FormulaC12H23NO
Molecular Weight197.32 g/mol
Exact Mass197.18
IUPAC Nameethane;(3Z)-N-(2-methoxyethyl)-5-methylhexa-1,3,5-trien-2-amine
SMILESC=C(C)/C=C\C(=C)NCCOC.CC
InChIInChI=1S/C10H17NO.C2H6/c1-9(2)5-6-10(3)11-7-8-12-4;1-2/h5-6,11H,1,3,7-8H2,2,4H3;1-2H3/b6-5-;
InChIKeyISXQMHMZLCQROA-YSMBQZINSA-N
XLogP2.89
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.32
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-(2-methoxyethyl)-5-methylhexa-1,3,5-trien-2-amine?
The IUPAC name of ethane;(3Z)-N-(2-methoxyethyl)-5-methylhexa-1,3,5-trien-2-amine (CID 153333985) is ethane;(3Z)-N-(2-methoxyethyl)-5-methylhexa-1,3,5-trien-2-amine.
What is the SMILES notation for ethane;(3Z)-N-(2-methoxyethyl)-5-methylhexa-1,3,5-trien-2-amine?
The canonical SMILES for ethane;(3Z)-N-(2-methoxyethyl)-5-methylhexa-1,3,5-trien-2-amine is C=C(C)/C=C\C(=C)NCCOC.CC.
What is the InChIKey of ethane;(3Z)-N-(2-methoxyethyl)-5-methylhexa-1,3,5-trien-2-amine?
The InChIKey is ISXQMHMZLCQROA-YSMBQZINSA-N. The full InChI is InChI=1S/C10H17NO.C2H6/c1-9(2)5-6-10(3)11-7-8-12-4;1-2/h5-6,11H,1,3,7-8H2,2,4H3;1-2H3/b6-5-;.
What are the key properties of ethane;(3Z)-N-(2-methoxyethyl)-5-methylhexa-1,3,5-trien-2-amine?
ethane;(3Z)-N-(2-methoxyethyl)-5-methylhexa-1,3,5-trien-2-amine has a molecular weight of 197.32 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3Z)-N-(2-methoxyethyl)-5-methylhexa-1,3,5-trien-2-amine is sourced from PubChem (CID 153333985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).