1-[3-(butan-2-ylideneamino)-5-methylidene-4H-pyridin-2-yl]propa-1,2-dien-1-amine

C13H17N3 — CID 176534202

IUPAC1-[3-(butan-2-ylideneamino)-5-methylidene-4H-pyridin-2-yl]propa-1,2-dien-1-amine
SMILESC=C=C(N)C1=C(/N=C(\C)CC)CC(=C)C=N1
InChIInChI=1S/C13H17N3/c1-5-10(4)16-12-7-9(3)8-15-13(12)11(14)6-2/h8H,2-3,5,7,14H2,1,4H3/b16-10+
InChIKeyRMPPNFJSQQQJHZ-MHWRWJLKSA-N
MW215.30 g/mol
LogP2.73
Rot. Bonds3

About 1-[3-(butan-2-ylideneamino)-5-methylidene-4H-pyridin-2-yl]propa-1,2-dien-1-amine

1-[3-(butan-2-ylideneamino)-5-methylidene-4H-pyridin-2-yl]propa-1,2-dien-1-amine (PubChem CID 176534202) has the molecular formula C13H17N3 and a molecular weight of 215.30 g/mol. Its IUPAC name is 1-[3-(butan-2-ylideneamino)-5-methylidene-4H-pyridin-2-yl]propa-1,2-dien-1-amine.

Molecular Properties

Compound Name1-[3-(butan-2-ylideneamino)-5-methylidene-4H-pyridin-2-yl]propa-1,2-dien-1-amine
PubChem CID176534202
Molecular FormulaC13H17N3
Molecular Weight215.30 g/mol
Exact Mass215.14
IUPAC Name1-[3-(butan-2-ylideneamino)-5-methylidene-4H-pyridin-2-yl]propa-1,2-dien-1-amine
SMILESC=C=C(N)C1=C(/N=C(\C)CC)CC(=C)C=N1
InChIInChI=1S/C13H17N3/c1-5-10(4)16-12-7-9(3)8-15-13(12)11(14)6-2/h8H,2-3,5,7,14H2,1,4H3/b16-10+
InChIKeyRMPPNFJSQQQJHZ-MHWRWJLKSA-N
XLogP2.73
TPSA50.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(butan-2-ylideneamino)-5-methylidene-4H-pyridin-2-yl]propa-1,2-dien-1-amine?
The IUPAC name of 1-[3-(butan-2-ylideneamino)-5-methylidene-4H-pyridin-2-yl]propa-1,2-dien-1-amine (CID 176534202) is 1-[3-(butan-2-ylideneamino)-5-methylidene-4H-pyridin-2-yl]propa-1,2-dien-1-amine.
What is the SMILES notation for 1-[3-(butan-2-ylideneamino)-5-methylidene-4H-pyridin-2-yl]propa-1,2-dien-1-amine?
The canonical SMILES for 1-[3-(butan-2-ylideneamino)-5-methylidene-4H-pyridin-2-yl]propa-1,2-dien-1-amine is C=C=C(N)C1=C(/N=C(\C)CC)CC(=C)C=N1.
What is the InChIKey of 1-[3-(butan-2-ylideneamino)-5-methylidene-4H-pyridin-2-yl]propa-1,2-dien-1-amine?
The InChIKey is RMPPNFJSQQQJHZ-MHWRWJLKSA-N. The full InChI is InChI=1S/C13H17N3/c1-5-10(4)16-12-7-9(3)8-15-13(12)11(14)6-2/h8H,2-3,5,7,14H2,1,4H3/b16-10+.
What are the key properties of 1-[3-(butan-2-ylideneamino)-5-methylidene-4H-pyridin-2-yl]propa-1,2-dien-1-amine?
1-[3-(butan-2-ylideneamino)-5-methylidene-4H-pyridin-2-yl]propa-1,2-dien-1-amine has a molecular weight of 215.30 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(butan-2-ylideneamino)-5-methylidene-4H-pyridin-2-yl]propa-1,2-dien-1-amine is sourced from PubChem (CID 176534202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).