(4E)-1-N-butyl-6,8-dimethoxy-1-N-methyldeca-4,6,9-triene-1,2-diamine

C17H32N2O2 — CID 143615576

IUPAC(4E)-1-N-butyl-6,8-dimethoxy-1-N-methyldeca-4,6,9-triene-1,2-diamine
SMILESC=CC(C=C(/C=C/CC(N)CN(C)CCCC)OC)OC
InChIInChI=1S/C17H32N2O2/c1-6-8-12-19(3)14-15(18)10-9-11-17(21-5)13-16(7-2)20-4/h7,9,11,13,15-16H,2,6,8,10,12,14,18H2,1,3-5H3/b11-9+,17-13?
InChIKeyPFBPMVPNOOFUBN-ZISVPDCPSA-N
MW296.46 g/mol
LogP2.72
Rot. Bonds12

About (4E)-1-N-butyl-6,8-dimethoxy-1-N-methyldeca-4,6,9-triene-1,2-diamine

(4E)-1-N-butyl-6,8-dimethoxy-1-N-methyldeca-4,6,9-triene-1,2-diamine (PubChem CID 143615576) has the molecular formula C17H32N2O2 and a molecular weight of 296.46 g/mol. Its IUPAC name is (4E)-1-N-butyl-6,8-dimethoxy-1-N-methyldeca-4,6,9-triene-1,2-diamine.

Molecular Properties

Compound Name(4E)-1-N-butyl-6,8-dimethoxy-1-N-methyldeca-4,6,9-triene-1,2-diamine
PubChem CID143615576
Molecular FormulaC17H32N2O2
Molecular Weight296.46 g/mol
Exact Mass296.25
IUPAC Name(4E)-1-N-butyl-6,8-dimethoxy-1-N-methyldeca-4,6,9-triene-1,2-diamine
SMILESC=CC(C=C(/C=C/CC(N)CN(C)CCCC)OC)OC
InChIInChI=1S/C17H32N2O2/c1-6-8-12-19(3)14-15(18)10-9-11-17(21-5)13-16(7-2)20-4/h7,9,11,13,15-16H,2,6,8,10,12,14,18H2,1,3-5H3/b11-9+,17-13?
InChIKeyPFBPMVPNOOFUBN-ZISVPDCPSA-N
XLogP2.72
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.46
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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 (4E)-1-N-butyl-6,8-dimethoxy-1-N-methyldeca-4,6,9-triene-1,2-diamine?
The IUPAC name of (4E)-1-N-butyl-6,8-dimethoxy-1-N-methyldeca-4,6,9-triene-1,2-diamine (CID 143615576) is (4E)-1-N-butyl-6,8-dimethoxy-1-N-methyldeca-4,6,9-triene-1,2-diamine.
What is the SMILES notation for (4E)-1-N-butyl-6,8-dimethoxy-1-N-methyldeca-4,6,9-triene-1,2-diamine?
The canonical SMILES for (4E)-1-N-butyl-6,8-dimethoxy-1-N-methyldeca-4,6,9-triene-1,2-diamine is C=CC(C=C(/C=C/CC(N)CN(C)CCCC)OC)OC.
What is the InChIKey of (4E)-1-N-butyl-6,8-dimethoxy-1-N-methyldeca-4,6,9-triene-1,2-diamine?
The InChIKey is PFBPMVPNOOFUBN-ZISVPDCPSA-N. The full InChI is InChI=1S/C17H32N2O2/c1-6-8-12-19(3)14-15(18)10-9-11-17(21-5)13-16(7-2)20-4/h7,9,11,13,15-16H,2,6,8,10,12,14,18H2,1,3-5H3/b11-9+,17-13?.
What are the key properties of (4E)-1-N-butyl-6,8-dimethoxy-1-N-methyldeca-4,6,9-triene-1,2-diamine?
(4E)-1-N-butyl-6,8-dimethoxy-1-N-methyldeca-4,6,9-triene-1,2-diamine has a molecular weight of 296.46 g/mol, XLogP of 2.72, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-1-N-butyl-6,8-dimethoxy-1-N-methyldeca-4,6,9-triene-1,2-diamine is sourced from PubChem (CID 143615576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).