(E)-2-methyl-3-N-(2-methylprop-2-enyl)-1-N-[(3Z)-penta-1,3-dien-2-yl]-3-N-prop-2-enylbut-1-ene-1,3-diamine

C17H28N2 — CID 118145620

IUPAC(E)-2-methyl-3-N-(2-methylprop-2-enyl)-1-N-[(3Z)-penta-1,3-dien-2-yl]-3-N-prop-2-enylbut-1-ene-1,3-diamine
SMILESC=CCN(CC(=C)C)C(C)/C(C)=C/NC(=C)/C=C\C
InChIInChI=1S/C17H28N2/c1-8-10-16(6)18-12-15(5)17(7)19(11-9-2)13-14(3)4/h8-10,12,17-18H,2-3,6,11,13H2,1,4-5,7H3/b10-8-,15-12+
InChIKeyRUUNCWALJJSJEI-UADWGJSRSA-N
MW260.43 g/mol
LogP4.02
Rot. Bonds9

About (E)-2-methyl-3-N-(2-methylprop-2-enyl)-1-N-[(3Z)-penta-1,3-dien-2-yl]-3-N-prop-2-enylbut-1-ene-1,3-diamine

(E)-2-methyl-3-N-(2-methylprop-2-enyl)-1-N-[(3Z)-penta-1,3-dien-2-yl]-3-N-prop-2-enylbut-1-ene-1,3-diamine (PubChem CID 118145620) has the molecular formula C17H28N2 and a molecular weight of 260.43 g/mol. Its IUPAC name is (E)-2-methyl-3-N-(2-methylprop-2-enyl)-1-N-[(3Z)-penta-1,3-dien-2-yl]-3-N-prop-2-enylbut-1-ene-1,3-diamine.

Molecular Properties

Compound Name(E)-2-methyl-3-N-(2-methylprop-2-enyl)-1-N-[(3Z)-penta-1,3-dien-2-yl]-3-N-prop-2-enylbut-1-ene-1,3-diamine
PubChem CID118145620
Molecular FormulaC17H28N2
Molecular Weight260.43 g/mol
Exact Mass260.23
IUPAC Name(E)-2-methyl-3-N-(2-methylprop-2-enyl)-1-N-[(3Z)-penta-1,3-dien-2-yl]-3-N-prop-2-enylbut-1-ene-1,3-diamine
SMILESC=CCN(CC(=C)C)C(C)/C(C)=C/NC(=C)/C=C\C
InChIInChI=1S/C17H28N2/c1-8-10-16(6)18-12-15(5)17(7)19(11-9-2)13-14(3)4/h8-10,12,17-18H,2-3,6,11,13H2,1,4-5,7H3/b10-8-,15-12+
InChIKeyRUUNCWALJJSJEI-UADWGJSRSA-N
XLogP4.02
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.43
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 (E)-2-methyl-3-N-(2-methylprop-2-enyl)-1-N-[(3Z)-penta-1,3-dien-2-yl]-3-N-prop-2-enylbut-1-ene-1,3-diamine?
The IUPAC name of (E)-2-methyl-3-N-(2-methylprop-2-enyl)-1-N-[(3Z)-penta-1,3-dien-2-yl]-3-N-prop-2-enylbut-1-ene-1,3-diamine (CID 118145620) is (E)-2-methyl-3-N-(2-methylprop-2-enyl)-1-N-[(3Z)-penta-1,3-dien-2-yl]-3-N-prop-2-enylbut-1-ene-1,3-diamine.
What is the SMILES notation for (E)-2-methyl-3-N-(2-methylprop-2-enyl)-1-N-[(3Z)-penta-1,3-dien-2-yl]-3-N-prop-2-enylbut-1-ene-1,3-diamine?
The canonical SMILES for (E)-2-methyl-3-N-(2-methylprop-2-enyl)-1-N-[(3Z)-penta-1,3-dien-2-yl]-3-N-prop-2-enylbut-1-ene-1,3-diamine is C=CCN(CC(=C)C)C(C)/C(C)=C/NC(=C)/C=C\C.
What is the InChIKey of (E)-2-methyl-3-N-(2-methylprop-2-enyl)-1-N-[(3Z)-penta-1,3-dien-2-yl]-3-N-prop-2-enylbut-1-ene-1,3-diamine?
The InChIKey is RUUNCWALJJSJEI-UADWGJSRSA-N. The full InChI is InChI=1S/C17H28N2/c1-8-10-16(6)18-12-15(5)17(7)19(11-9-2)13-14(3)4/h8-10,12,17-18H,2-3,6,11,13H2,1,4-5,7H3/b10-8-,15-12+.
What are the key properties of (E)-2-methyl-3-N-(2-methylprop-2-enyl)-1-N-[(3Z)-penta-1,3-dien-2-yl]-3-N-prop-2-enylbut-1-ene-1,3-diamine?
(E)-2-methyl-3-N-(2-methylprop-2-enyl)-1-N-[(3Z)-penta-1,3-dien-2-yl]-3-N-prop-2-enylbut-1-ene-1,3-diamine has a molecular weight of 260.43 g/mol, XLogP of 4.02, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methyl-3-N-(2-methylprop-2-enyl)-1-N-[(3Z)-penta-1,3-dien-2-yl]-3-N-prop-2-enylbut-1-ene-1,3-diamine is sourced from PubChem (CID 118145620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).