(3E)-5-methoxy-5-methylhepta-1,3,6-trien-3-amine

C9H15NO — CID 138711287

IUPAC(3E)-5-methoxy-5-methylhepta-1,3,6-trien-3-amine
SMILESC=C/C(N)=C\C(C)(C=C)OC
InChIInChI=1S/C9H15NO/c1-5-8(10)7-9(3,6-2)11-4/h5-7H,1-2,10H2,3-4H3/b8-7+
InChIKeyDATVJQZAHUASLV-BQYQJAHWSA-N
MW153.22 g/mol
LogP1.61
Rot. Bonds4

About (3E)-5-methoxy-5-methylhepta-1,3,6-trien-3-amine

(3E)-5-methoxy-5-methylhepta-1,3,6-trien-3-amine (PubChem CID 138711287) has the molecular formula C9H15NO and a molecular weight of 153.22 g/mol. Its IUPAC name is (3E)-5-methoxy-5-methylhepta-1,3,6-trien-3-amine.

Molecular Properties

Compound Name(3E)-5-methoxy-5-methylhepta-1,3,6-trien-3-amine
PubChem CID138711287
Molecular FormulaC9H15NO
Molecular Weight153.22 g/mol
Exact Mass153.12
IUPAC Name(3E)-5-methoxy-5-methylhepta-1,3,6-trien-3-amine
SMILESC=C/C(N)=C\C(C)(C=C)OC
InChIInChI=1S/C9H15NO/c1-5-8(10)7-9(3,6-2)11-4/h5-7H,1-2,10H2,3-4H3/b8-7+
InChIKeyDATVJQZAHUASLV-BQYQJAHWSA-N
XLogP1.61
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.22
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-5-methoxy-5-methylhepta-1,3,6-trien-3-amine?
The IUPAC name of (3E)-5-methoxy-5-methylhepta-1,3,6-trien-3-amine (CID 138711287) is (3E)-5-methoxy-5-methylhepta-1,3,6-trien-3-amine.
What is the SMILES notation for (3E)-5-methoxy-5-methylhepta-1,3,6-trien-3-amine?
The canonical SMILES for (3E)-5-methoxy-5-methylhepta-1,3,6-trien-3-amine is C=C/C(N)=C\C(C)(C=C)OC.
What is the InChIKey of (3E)-5-methoxy-5-methylhepta-1,3,6-trien-3-amine?
The InChIKey is DATVJQZAHUASLV-BQYQJAHWSA-N. The full InChI is InChI=1S/C9H15NO/c1-5-8(10)7-9(3,6-2)11-4/h5-7H,1-2,10H2,3-4H3/b8-7+.
What are the key properties of (3E)-5-methoxy-5-methylhepta-1,3,6-trien-3-amine?
(3E)-5-methoxy-5-methylhepta-1,3,6-trien-3-amine has a molecular weight of 153.22 g/mol, XLogP of 1.61, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5-methoxy-5-methylhepta-1,3,6-trien-3-amine is sourced from PubChem (CID 138711287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).