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

C10H18N2O — CID 122518402

IUPAC(3Z,5E)-2-N-(2-methoxyethyl)hepta-1,3,5-triene-2,5-diamine
SMILESC=C(/C=C\C(N)=C/C)NCCOC
InChIInChI=1S/C10H18N2O/c1-4-10(11)6-5-9(2)12-7-8-13-3/h4-6,12H,2,7-8,11H2,1,3H3/b6-5-,10-4+
InChIKeyHAHRGONBOJHCRV-QYONPMAVSA-N
MW182.27 g/mol
LogP1.15
Rot. Bonds6

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

(3Z,5E)-2-N-(2-methoxyethyl)hepta-1,3,5-triene-2,5-diamine (PubChem CID 122518402) has the molecular formula C10H18N2O and a molecular weight of 182.27 g/mol. Its IUPAC name is (3Z,5E)-2-N-(2-methoxyethyl)hepta-1,3,5-triene-2,5-diamine.

Molecular Properties

Compound Name(3Z,5E)-2-N-(2-methoxyethyl)hepta-1,3,5-triene-2,5-diamine
PubChem CID122518402
Molecular FormulaC10H18N2O
Molecular Weight182.27 g/mol
Exact Mass182.14
IUPAC Name(3Z,5E)-2-N-(2-methoxyethyl)hepta-1,3,5-triene-2,5-diamine
SMILESC=C(/C=C\C(N)=C/C)NCCOC
InChIInChI=1S/C10H18N2O/c1-4-10(11)6-5-9(2)12-7-8-13-3/h4-6,12H,2,7-8,11H2,1,3H3/b6-5-,10-4+
InChIKeyHAHRGONBOJHCRV-QYONPMAVSA-N
XLogP1.15
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.27
LogP ≤ 51.15
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 (3Z,5E)-2-N-(2-methoxyethyl)hepta-1,3,5-triene-2,5-diamine?
The IUPAC name of (3Z,5E)-2-N-(2-methoxyethyl)hepta-1,3,5-triene-2,5-diamine (CID 122518402) is (3Z,5E)-2-N-(2-methoxyethyl)hepta-1,3,5-triene-2,5-diamine.
What is the SMILES notation for (3Z,5E)-2-N-(2-methoxyethyl)hepta-1,3,5-triene-2,5-diamine?
The canonical SMILES for (3Z,5E)-2-N-(2-methoxyethyl)hepta-1,3,5-triene-2,5-diamine is C=C(/C=C\C(N)=C/C)NCCOC.
What is the InChIKey of (3Z,5E)-2-N-(2-methoxyethyl)hepta-1,3,5-triene-2,5-diamine?
The InChIKey is HAHRGONBOJHCRV-QYONPMAVSA-N. The full InChI is InChI=1S/C10H18N2O/c1-4-10(11)6-5-9(2)12-7-8-13-3/h4-6,12H,2,7-8,11H2,1,3H3/b6-5-,10-4+.
What are the key properties of (3Z,5E)-2-N-(2-methoxyethyl)hepta-1,3,5-triene-2,5-diamine?
(3Z,5E)-2-N-(2-methoxyethyl)hepta-1,3,5-triene-2,5-diamine has a molecular weight of 182.27 g/mol, XLogP of 1.15, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E)-2-N-(2-methoxyethyl)hepta-1,3,5-triene-2,5-diamine is sourced from PubChem (CID 122518402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).