(2E,4E,6Z)-N-(1-methoxy-4-methylpentan-2-yl)-5-nitroocta-2,4,6-trien-1-amine

C15H26N2O3 — CID 139439311

IUPAC(2E,4E,6Z)-N-(1-methoxy-4-methylpentan-2-yl)-5-nitroocta-2,4,6-trien-1-amine
SMILESC/C=C\C(=C/C=C/CNC(COC)CC(C)C)[N+](=O)[O-]
InChIInChI=1S/C15H26N2O3/c1-5-8-15(17(18)19)9-6-7-10-16-14(12-20-4)11-13(2)3/h5-9,13-14,16H,10-12H2,1-4H3/b7-6+,8-5-,15-9+
InChIKeyLIVUIVUQIVWZBH-KFWCUIQDSA-N
MW282.38 g/mol
LogP2.93
Rot. Bonds10

About (2E,4E,6Z)-N-(1-methoxy-4-methylpentan-2-yl)-5-nitroocta-2,4,6-trien-1-amine

(2E,4E,6Z)-N-(1-methoxy-4-methylpentan-2-yl)-5-nitroocta-2,4,6-trien-1-amine (PubChem CID 139439311) has the molecular formula C15H26N2O3 and a molecular weight of 282.38 g/mol. Its IUPAC name is (2E,4E,6Z)-N-(1-methoxy-4-methylpentan-2-yl)-5-nitroocta-2,4,6-trien-1-amine.

Molecular Properties

Compound Name(2E,4E,6Z)-N-(1-methoxy-4-methylpentan-2-yl)-5-nitroocta-2,4,6-trien-1-amine
PubChem CID139439311
Molecular FormulaC15H26N2O3
Molecular Weight282.38 g/mol
Exact Mass282.19
IUPAC Name(2E,4E,6Z)-N-(1-methoxy-4-methylpentan-2-yl)-5-nitroocta-2,4,6-trien-1-amine
SMILESC/C=C\C(=C/C=C/CNC(COC)CC(C)C)[N+](=O)[O-]
InChIInChI=1S/C15H26N2O3/c1-5-8-15(17(18)19)9-6-7-10-16-14(12-20-4)11-13(2)3/h5-9,13-14,16H,10-12H2,1-4H3/b7-6+,8-5-,15-9+
InChIKeyLIVUIVUQIVWZBH-KFWCUIQDSA-N
XLogP2.93
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4E,6Z)-N-(1-methoxy-4-methylpentan-2-yl)-5-nitroocta-2,4,6-trien-1-amine?
The IUPAC name of (2E,4E,6Z)-N-(1-methoxy-4-methylpentan-2-yl)-5-nitroocta-2,4,6-trien-1-amine (CID 139439311) is (2E,4E,6Z)-N-(1-methoxy-4-methylpentan-2-yl)-5-nitroocta-2,4,6-trien-1-amine.
What is the SMILES notation for (2E,4E,6Z)-N-(1-methoxy-4-methylpentan-2-yl)-5-nitroocta-2,4,6-trien-1-amine?
The canonical SMILES for (2E,4E,6Z)-N-(1-methoxy-4-methylpentan-2-yl)-5-nitroocta-2,4,6-trien-1-amine is C/C=C\C(=C/C=C/CNC(COC)CC(C)C)[N+](=O)[O-].
What is the InChIKey of (2E,4E,6Z)-N-(1-methoxy-4-methylpentan-2-yl)-5-nitroocta-2,4,6-trien-1-amine?
The InChIKey is LIVUIVUQIVWZBH-KFWCUIQDSA-N. The full InChI is InChI=1S/C15H26N2O3/c1-5-8-15(17(18)19)9-6-7-10-16-14(12-20-4)11-13(2)3/h5-9,13-14,16H,10-12H2,1-4H3/b7-6+,8-5-,15-9+.
What are the key properties of (2E,4E,6Z)-N-(1-methoxy-4-methylpentan-2-yl)-5-nitroocta-2,4,6-trien-1-amine?
(2E,4E,6Z)-N-(1-methoxy-4-methylpentan-2-yl)-5-nitroocta-2,4,6-trien-1-amine has a molecular weight of 282.38 g/mol, XLogP of 2.93, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6Z)-N-(1-methoxy-4-methylpentan-2-yl)-5-nitroocta-2,4,6-trien-1-amine is sourced from PubChem (CID 139439311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).