1-N-[2-[3-[(3Z)-hexa-1,3,5-trien-2-yl]oxypropyl-methylamino]ethyl]-1-N-methylprop-2-ene-1,2-diamine

C16H29N3O — CID 165137621

IUPAC1-N-[2-[3-[(3Z)-hexa-1,3,5-trien-2-yl]oxypropyl-methylamino]ethyl]-1-N-methylprop-2-ene-1,2-diamine
SMILESC=C/C=C\C(=C)OCCCN(C)CCN(C)CC(=C)N
InChIInChI=1S/C16H29N3O/c1-6-7-9-16(3)20-13-8-10-18(4)11-12-19(5)14-15(2)17/h6-7,9H,1-3,8,10-14,17H2,4-5H3/b9-7-
InChIKeyUHYZQVKMEBJHDE-CLFYSBASSA-N
MW279.43 g/mol
LogP1.99
Rot. Bonds12

About 1-N-[2-[3-[(3Z)-hexa-1,3,5-trien-2-yl]oxypropyl-methylamino]ethyl]-1-N-methylprop-2-ene-1,2-diamine

1-N-[2-[3-[(3Z)-hexa-1,3,5-trien-2-yl]oxypropyl-methylamino]ethyl]-1-N-methylprop-2-ene-1,2-diamine (PubChem CID 165137621) has the molecular formula C16H29N3O and a molecular weight of 279.43 g/mol. Its IUPAC name is 1-N-[2-[3-[(3Z)-hexa-1,3,5-trien-2-yl]oxypropyl-methylamino]ethyl]-1-N-methylprop-2-ene-1,2-diamine.

Molecular Properties

Compound Name1-N-[2-[3-[(3Z)-hexa-1,3,5-trien-2-yl]oxypropyl-methylamino]ethyl]-1-N-methylprop-2-ene-1,2-diamine
PubChem CID165137621
Molecular FormulaC16H29N3O
Molecular Weight279.43 g/mol
Exact Mass279.23
IUPAC Name1-N-[2-[3-[(3Z)-hexa-1,3,5-trien-2-yl]oxypropyl-methylamino]ethyl]-1-N-methylprop-2-ene-1,2-diamine
SMILESC=C/C=C\C(=C)OCCCN(C)CCN(C)CC(=C)N
InChIInChI=1S/C16H29N3O/c1-6-7-9-16(3)20-13-8-10-18(4)11-12-19(5)14-15(2)17/h6-7,9H,1-3,8,10-14,17H2,4-5H3/b9-7-
InChIKeyUHYZQVKMEBJHDE-CLFYSBASSA-N
XLogP1.99
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.43
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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 1-N-[2-[3-[(3Z)-hexa-1,3,5-trien-2-yl]oxypropyl-methylamino]ethyl]-1-N-methylprop-2-ene-1,2-diamine?
The IUPAC name of 1-N-[2-[3-[(3Z)-hexa-1,3,5-trien-2-yl]oxypropyl-methylamino]ethyl]-1-N-methylprop-2-ene-1,2-diamine (CID 165137621) is 1-N-[2-[3-[(3Z)-hexa-1,3,5-trien-2-yl]oxypropyl-methylamino]ethyl]-1-N-methylprop-2-ene-1,2-diamine.
What is the SMILES notation for 1-N-[2-[3-[(3Z)-hexa-1,3,5-trien-2-yl]oxypropyl-methylamino]ethyl]-1-N-methylprop-2-ene-1,2-diamine?
The canonical SMILES for 1-N-[2-[3-[(3Z)-hexa-1,3,5-trien-2-yl]oxypropyl-methylamino]ethyl]-1-N-methylprop-2-ene-1,2-diamine is C=C/C=C\C(=C)OCCCN(C)CCN(C)CC(=C)N.
What is the InChIKey of 1-N-[2-[3-[(3Z)-hexa-1,3,5-trien-2-yl]oxypropyl-methylamino]ethyl]-1-N-methylprop-2-ene-1,2-diamine?
The InChIKey is UHYZQVKMEBJHDE-CLFYSBASSA-N. The full InChI is InChI=1S/C16H29N3O/c1-6-7-9-16(3)20-13-8-10-18(4)11-12-19(5)14-15(2)17/h6-7,9H,1-3,8,10-14,17H2,4-5H3/b9-7-.
What are the key properties of 1-N-[2-[3-[(3Z)-hexa-1,3,5-trien-2-yl]oxypropyl-methylamino]ethyl]-1-N-methylprop-2-ene-1,2-diamine?
1-N-[2-[3-[(3Z)-hexa-1,3,5-trien-2-yl]oxypropyl-methylamino]ethyl]-1-N-methylprop-2-ene-1,2-diamine has a molecular weight of 279.43 g/mol, XLogP of 1.99, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[2-[3-[(3Z)-hexa-1,3,5-trien-2-yl]oxypropyl-methylamino]ethyl]-1-N-methylprop-2-ene-1,2-diamine is sourced from PubChem (CID 165137621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).