(E)-2-[(1Z)-buta-1,3-dienyl]-N'-propylprop-1-ene-1,3-diamine

C10H18N2 — CID 89023943

IUPAC(E)-2-[(1Z)-buta-1,3-dienyl]-N'-propylprop-1-ene-1,3-diamine
SMILESC=C/C=C\C(=C/N)CNCCC
InChIInChI=1S/C10H18N2/c1-3-5-6-10(8-11)9-12-7-4-2/h3,5-6,8,12H,1,4,7,9,11H2,2H3/b6-5-,10-8+
InChIKeyKSVYIYQNLSMQLX-UGXDAERVSA-N
MW166.27 g/mol
LogP1.57
Rot. Bonds6

About (E)-2-[(1Z)-buta-1,3-dienyl]-N'-propylprop-1-ene-1,3-diamine

(E)-2-[(1Z)-buta-1,3-dienyl]-N'-propylprop-1-ene-1,3-diamine (PubChem CID 89023943) has the molecular formula C10H18N2 and a molecular weight of 166.27 g/mol. Its IUPAC name is (E)-2-[(1Z)-buta-1,3-dienyl]-N'-propylprop-1-ene-1,3-diamine.

Molecular Properties

Compound Name(E)-2-[(1Z)-buta-1,3-dienyl]-N'-propylprop-1-ene-1,3-diamine
PubChem CID89023943
Molecular FormulaC10H18N2
Molecular Weight166.27 g/mol
Exact Mass166.15
IUPAC Name(E)-2-[(1Z)-buta-1,3-dienyl]-N'-propylprop-1-ene-1,3-diamine
SMILESC=C/C=C\C(=C/N)CNCCC
InChIInChI=1S/C10H18N2/c1-3-5-6-10(8-11)9-12-7-4-2/h3,5-6,8,12H,1,4,7,9,11H2,2H3/b6-5-,10-8+
InChIKeyKSVYIYQNLSMQLX-UGXDAERVSA-N
XLogP1.57
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.27
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 (E)-2-[(1Z)-buta-1,3-dienyl]-N'-propylprop-1-ene-1,3-diamine?
The IUPAC name of (E)-2-[(1Z)-buta-1,3-dienyl]-N'-propylprop-1-ene-1,3-diamine (CID 89023943) is (E)-2-[(1Z)-buta-1,3-dienyl]-N'-propylprop-1-ene-1,3-diamine.
What is the SMILES notation for (E)-2-[(1Z)-buta-1,3-dienyl]-N'-propylprop-1-ene-1,3-diamine?
The canonical SMILES for (E)-2-[(1Z)-buta-1,3-dienyl]-N'-propylprop-1-ene-1,3-diamine is C=C/C=C\C(=C/N)CNCCC.
What is the InChIKey of (E)-2-[(1Z)-buta-1,3-dienyl]-N'-propylprop-1-ene-1,3-diamine?
The InChIKey is KSVYIYQNLSMQLX-UGXDAERVSA-N. The full InChI is InChI=1S/C10H18N2/c1-3-5-6-10(8-11)9-12-7-4-2/h3,5-6,8,12H,1,4,7,9,11H2,2H3/b6-5-,10-8+.
What are the key properties of (E)-2-[(1Z)-buta-1,3-dienyl]-N'-propylprop-1-ene-1,3-diamine?
(E)-2-[(1Z)-buta-1,3-dienyl]-N'-propylprop-1-ene-1,3-diamine has a molecular weight of 166.27 g/mol, XLogP of 1.57, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[(1Z)-buta-1,3-dienyl]-N'-propylprop-1-ene-1,3-diamine is sourced from PubChem (CID 89023943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).