(3E,5E)-5-N-(2-methoxyethyl)-2-methylhepta-1,3,5-triene-3,5-diamine

C11H20N2O — CID 88899433

IUPAC(3E,5E)-5-N-(2-methoxyethyl)-2-methylhepta-1,3,5-triene-3,5-diamine
SMILESC=C(C)/C(N)=C/C(=C\C)NCCOC
InChIInChI=1S/C11H20N2O/c1-5-10(13-6-7-14-4)8-11(12)9(2)3/h5,8,13H,2,6-7,12H2,1,3-4H3/b10-5-,11-8+
InChIKeyFHDOSYWDWYJTAM-MQKFSGDBSA-N
MW196.29 g/mol
LogP1.54
Rot. Bonds6

About (3E,5E)-5-N-(2-methoxyethyl)-2-methylhepta-1,3,5-triene-3,5-diamine

(3E,5E)-5-N-(2-methoxyethyl)-2-methylhepta-1,3,5-triene-3,5-diamine (PubChem CID 88899433) has the molecular formula C11H20N2O and a molecular weight of 196.29 g/mol. Its IUPAC name is (3E,5E)-5-N-(2-methoxyethyl)-2-methylhepta-1,3,5-triene-3,5-diamine.

Molecular Properties

Compound Name(3E,5E)-5-N-(2-methoxyethyl)-2-methylhepta-1,3,5-triene-3,5-diamine
PubChem CID88899433
Molecular FormulaC11H20N2O
Molecular Weight196.29 g/mol
Exact Mass196.16
IUPAC Name(3E,5E)-5-N-(2-methoxyethyl)-2-methylhepta-1,3,5-triene-3,5-diamine
SMILESC=C(C)/C(N)=C/C(=C\C)NCCOC
InChIInChI=1S/C11H20N2O/c1-5-10(13-6-7-14-4)8-11(12)9(2)3/h5,8,13H,2,6-7,12H2,1,3-4H3/b10-5-,11-8+
InChIKeyFHDOSYWDWYJTAM-MQKFSGDBSA-N
XLogP1.54
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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,5E)-5-N-(2-methoxyethyl)-2-methylhepta-1,3,5-triene-3,5-diamine?
The IUPAC name of (3E,5E)-5-N-(2-methoxyethyl)-2-methylhepta-1,3,5-triene-3,5-diamine (CID 88899433) is (3E,5E)-5-N-(2-methoxyethyl)-2-methylhepta-1,3,5-triene-3,5-diamine.
What is the SMILES notation for (3E,5E)-5-N-(2-methoxyethyl)-2-methylhepta-1,3,5-triene-3,5-diamine?
The canonical SMILES for (3E,5E)-5-N-(2-methoxyethyl)-2-methylhepta-1,3,5-triene-3,5-diamine is C=C(C)/C(N)=C/C(=C\C)NCCOC.
What is the InChIKey of (3E,5E)-5-N-(2-methoxyethyl)-2-methylhepta-1,3,5-triene-3,5-diamine?
The InChIKey is FHDOSYWDWYJTAM-MQKFSGDBSA-N. The full InChI is InChI=1S/C11H20N2O/c1-5-10(13-6-7-14-4)8-11(12)9(2)3/h5,8,13H,2,6-7,12H2,1,3-4H3/b10-5-,11-8+.
What are the key properties of (3E,5E)-5-N-(2-methoxyethyl)-2-methylhepta-1,3,5-triene-3,5-diamine?
(3E,5E)-5-N-(2-methoxyethyl)-2-methylhepta-1,3,5-triene-3,5-diamine has a molecular weight of 196.29 g/mol, XLogP of 1.54, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-5-N-(2-methoxyethyl)-2-methylhepta-1,3,5-triene-3,5-diamine is sourced from PubChem (CID 88899433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).