(3E,5Z)-N-(2-ethoxyethyl)-3-methylhepta-3,5-dien-2-amine

C12H23NO — CID 138703319

IUPAC(3E,5Z)-N-(2-ethoxyethyl)-3-methylhepta-3,5-dien-2-amine
SMILESC/C=C\C=C(/C)C(C)NCCOCC
InChIInChI=1S/C12H23NO/c1-5-7-8-11(3)12(4)13-9-10-14-6-2/h5,7-8,12-13H,6,9-10H2,1-4H3/b7-5-,11-8+
InChIKeyBWYMACLWFQMKQA-UKJSTWFMSA-N
MW197.32 g/mol
LogP2.52
Rot. Bonds7

About (3E,5Z)-N-(2-ethoxyethyl)-3-methylhepta-3,5-dien-2-amine

(3E,5Z)-N-(2-ethoxyethyl)-3-methylhepta-3,5-dien-2-amine (PubChem CID 138703319) has the molecular formula C12H23NO and a molecular weight of 197.32 g/mol. Its IUPAC name is (3E,5Z)-N-(2-ethoxyethyl)-3-methylhepta-3,5-dien-2-amine.

Molecular Properties

Compound Name(3E,5Z)-N-(2-ethoxyethyl)-3-methylhepta-3,5-dien-2-amine
PubChem CID138703319
Molecular FormulaC12H23NO
Molecular Weight197.32 g/mol
Exact Mass197.18
IUPAC Name(3E,5Z)-N-(2-ethoxyethyl)-3-methylhepta-3,5-dien-2-amine
SMILESC/C=C\C=C(/C)C(C)NCCOCC
InChIInChI=1S/C12H23NO/c1-5-7-8-11(3)12(4)13-9-10-14-6-2/h5,7-8,12-13H,6,9-10H2,1-4H3/b7-5-,11-8+
InChIKeyBWYMACLWFQMKQA-UKJSTWFMSA-N
XLogP2.52
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.32
LogP ≤ 52.52
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 (3E,5Z)-N-(2-ethoxyethyl)-3-methylhepta-3,5-dien-2-amine?
The IUPAC name of (3E,5Z)-N-(2-ethoxyethyl)-3-methylhepta-3,5-dien-2-amine (CID 138703319) is (3E,5Z)-N-(2-ethoxyethyl)-3-methylhepta-3,5-dien-2-amine.
What is the SMILES notation for (3E,5Z)-N-(2-ethoxyethyl)-3-methylhepta-3,5-dien-2-amine?
The canonical SMILES for (3E,5Z)-N-(2-ethoxyethyl)-3-methylhepta-3,5-dien-2-amine is C/C=C\C=C(/C)C(C)NCCOCC.
What is the InChIKey of (3E,5Z)-N-(2-ethoxyethyl)-3-methylhepta-3,5-dien-2-amine?
The InChIKey is BWYMACLWFQMKQA-UKJSTWFMSA-N. The full InChI is InChI=1S/C12H23NO/c1-5-7-8-11(3)12(4)13-9-10-14-6-2/h5,7-8,12-13H,6,9-10H2,1-4H3/b7-5-,11-8+.
What are the key properties of (3E,5Z)-N-(2-ethoxyethyl)-3-methylhepta-3,5-dien-2-amine?
(3E,5Z)-N-(2-ethoxyethyl)-3-methylhepta-3,5-dien-2-amine has a molecular weight of 197.32 g/mol, XLogP of 2.52, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z)-N-(2-ethoxyethyl)-3-methylhepta-3,5-dien-2-amine is sourced from PubChem (CID 138703319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).