2-amino-5-[(3E)-6-methylhepta-1,3-dien-3-yl]pyridine-3-carbaldehyde

C14H18N2O — CID 145269292

IUPAC2-amino-5-[(3E)-6-methylhepta-1,3-dien-3-yl]pyridine-3-carbaldehyde
SMILESC=C/C(=C\CC(C)C)c1cnc(N)c(C=O)c1
InChIInChI=1S/C14H18N2O/c1-4-11(6-5-10(2)3)12-7-13(9-17)14(15)16-8-12/h4,6-10H,1,5H2,2-3H3,(H2,15,16)/b11-6+
InChIKeyADJUABGUSVZMCM-IZZDOVSWSA-N
MW230.31 g/mol
LogP3.09
Rot. Bonds5

About 2-amino-5-[(3E)-6-methylhepta-1,3-dien-3-yl]pyridine-3-carbaldehyde

2-amino-5-[(3E)-6-methylhepta-1,3-dien-3-yl]pyridine-3-carbaldehyde (PubChem CID 145269292) has the molecular formula C14H18N2O and a molecular weight of 230.31 g/mol. Its IUPAC name is 2-amino-5-[(3E)-6-methylhepta-1,3-dien-3-yl]pyridine-3-carbaldehyde.

Molecular Properties

Compound Name2-amino-5-[(3E)-6-methylhepta-1,3-dien-3-yl]pyridine-3-carbaldehyde
PubChem CID145269292
Molecular FormulaC14H18N2O
Molecular Weight230.31 g/mol
Exact Mass230.14
IUPAC Name2-amino-5-[(3E)-6-methylhepta-1,3-dien-3-yl]pyridine-3-carbaldehyde
SMILESC=C/C(=C\CC(C)C)c1cnc(N)c(C=O)c1
InChIInChI=1S/C14H18N2O/c1-4-11(6-5-10(2)3)12-7-13(9-17)14(15)16-8-12/h4,6-10H,1,5H2,2-3H3,(H2,15,16)/b11-6+
InChIKeyADJUABGUSVZMCM-IZZDOVSWSA-N
XLogP3.09
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[(3E)-6-methylhepta-1,3-dien-3-yl]pyridine-3-carbaldehyde?
The IUPAC name of 2-amino-5-[(3E)-6-methylhepta-1,3-dien-3-yl]pyridine-3-carbaldehyde (CID 145269292) is 2-amino-5-[(3E)-6-methylhepta-1,3-dien-3-yl]pyridine-3-carbaldehyde.
What is the SMILES notation for 2-amino-5-[(3E)-6-methylhepta-1,3-dien-3-yl]pyridine-3-carbaldehyde?
The canonical SMILES for 2-amino-5-[(3E)-6-methylhepta-1,3-dien-3-yl]pyridine-3-carbaldehyde is C=C/C(=C\CC(C)C)c1cnc(N)c(C=O)c1.
What is the InChIKey of 2-amino-5-[(3E)-6-methylhepta-1,3-dien-3-yl]pyridine-3-carbaldehyde?
The InChIKey is ADJUABGUSVZMCM-IZZDOVSWSA-N. The full InChI is InChI=1S/C14H18N2O/c1-4-11(6-5-10(2)3)12-7-13(9-17)14(15)16-8-12/h4,6-10H,1,5H2,2-3H3,(H2,15,16)/b11-6+.
What are the key properties of 2-amino-5-[(3E)-6-methylhepta-1,3-dien-3-yl]pyridine-3-carbaldehyde?
2-amino-5-[(3E)-6-methylhepta-1,3-dien-3-yl]pyridine-3-carbaldehyde has a molecular weight of 230.31 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[(3E)-6-methylhepta-1,3-dien-3-yl]pyridine-3-carbaldehyde is sourced from PubChem (CID 145269292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).