(1Z,3E)-4-[(Z)-but-2-en-2-yl]-N'-methyl-5-methylidenehepta-1,3-diene-1,7-diamine

C13H22N2 — CID 129132318

IUPAC(1Z,3E)-4-[(Z)-but-2-en-2-yl]-N'-methyl-5-methylidenehepta-1,3-diene-1,7-diamine
SMILESC=C(CCNC)C(=C\C=C/N)/C(C)=C\C
InChIInChI=1S/C13H22N2/c1-5-11(2)13(7-6-9-14)12(3)8-10-15-4/h5-7,9,15H,3,8,10,14H2,1-2,4H3/b9-6-,11-5-,13-7-
InChIKeyNKPWKTASPTVDJQ-PPWRLYHGSA-N
MW206.33 g/mol
LogP2.52
Rot. Bonds6

About (1Z,3E)-4-[(Z)-but-2-en-2-yl]-N'-methyl-5-methylidenehepta-1,3-diene-1,7-diamine

(1Z,3E)-4-[(Z)-but-2-en-2-yl]-N'-methyl-5-methylidenehepta-1,3-diene-1,7-diamine (PubChem CID 129132318) has the molecular formula C13H22N2 and a molecular weight of 206.33 g/mol. Its IUPAC name is (1Z,3E)-4-[(Z)-but-2-en-2-yl]-N'-methyl-5-methylidenehepta-1,3-diene-1,7-diamine.

Molecular Properties

Compound Name(1Z,3E)-4-[(Z)-but-2-en-2-yl]-N'-methyl-5-methylidenehepta-1,3-diene-1,7-diamine
PubChem CID129132318
Molecular FormulaC13H22N2
Molecular Weight206.33 g/mol
Exact Mass206.18
IUPAC Name(1Z,3E)-4-[(Z)-but-2-en-2-yl]-N'-methyl-5-methylidenehepta-1,3-diene-1,7-diamine
SMILESC=C(CCNC)C(=C\C=C/N)/C(C)=C\C
InChIInChI=1S/C13H22N2/c1-5-11(2)13(7-6-9-14)12(3)8-10-15-4/h5-7,9,15H,3,8,10,14H2,1-2,4H3/b9-6-,11-5-,13-7-
InChIKeyNKPWKTASPTVDJQ-PPWRLYHGSA-N
XLogP2.52
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1Z,3E)-4-[(Z)-but-2-en-2-yl]-N'-methyl-5-methylidenehepta-1,3-diene-1,7-diamine?
The IUPAC name of (1Z,3E)-4-[(Z)-but-2-en-2-yl]-N'-methyl-5-methylidenehepta-1,3-diene-1,7-diamine (CID 129132318) is (1Z,3E)-4-[(Z)-but-2-en-2-yl]-N'-methyl-5-methylidenehepta-1,3-diene-1,7-diamine.
What is the SMILES notation for (1Z,3E)-4-[(Z)-but-2-en-2-yl]-N'-methyl-5-methylidenehepta-1,3-diene-1,7-diamine?
The canonical SMILES for (1Z,3E)-4-[(Z)-but-2-en-2-yl]-N'-methyl-5-methylidenehepta-1,3-diene-1,7-diamine is C=C(CCNC)C(=C\C=C/N)/C(C)=C\C.
What is the InChIKey of (1Z,3E)-4-[(Z)-but-2-en-2-yl]-N'-methyl-5-methylidenehepta-1,3-diene-1,7-diamine?
The InChIKey is NKPWKTASPTVDJQ-PPWRLYHGSA-N. The full InChI is InChI=1S/C13H22N2/c1-5-11(2)13(7-6-9-14)12(3)8-10-15-4/h5-7,9,15H,3,8,10,14H2,1-2,4H3/b9-6-,11-5-,13-7-.
What are the key properties of (1Z,3E)-4-[(Z)-but-2-en-2-yl]-N'-methyl-5-methylidenehepta-1,3-diene-1,7-diamine?
(1Z,3E)-4-[(Z)-but-2-en-2-yl]-N'-methyl-5-methylidenehepta-1,3-diene-1,7-diamine has a molecular weight of 206.33 g/mol, XLogP of 2.52, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3E)-4-[(Z)-but-2-en-2-yl]-N'-methyl-5-methylidenehepta-1,3-diene-1,7-diamine is sourced from PubChem (CID 129132318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).