2-[4-(diisocyanomethylidene)-2,6-dimethyl-1-pyridinyl]ethanamine

C12H14N4 — CID 59012831

IUPAC2-[4-(diisocyanomethylidene)-2,6-dimethyl-1-pyridinyl]ethanamine
SMILES[C-]#[N+]C([N+]#[C-])=C1C=C(C)N(CCN)C(C)=C1
InChIInChI=1S/C12H14N4/c1-9-7-11(12(14-3)15-4)8-10(2)16(9)6-5-13/h7-8H,5-6,13H2,1-2H3
InChIKeyBWVRYWYAUVJJIE-UHFFFAOYSA-N
MW214.27 g/mol
LogP2.12
Rot. Bonds2

About 2-[4-(diisocyanomethylidene)-2,6-dimethyl-1-pyridinyl]ethanamine

2-[4-(diisocyanomethylidene)-2,6-dimethyl-1-pyridinyl]ethanamine (PubChem CID 59012831) has the molecular formula C12H14N4 and a molecular weight of 214.27 g/mol. Its IUPAC name is 2-[4-(diisocyanomethylidene)-2,6-dimethyl-1-pyridinyl]ethanamine.

Molecular Properties

Compound Name2-[4-(diisocyanomethylidene)-2,6-dimethyl-1-pyridinyl]ethanamine
PubChem CID59012831
Molecular FormulaC12H14N4
Molecular Weight214.27 g/mol
Exact Mass214.12
IUPAC Name2-[4-(diisocyanomethylidene)-2,6-dimethyl-1-pyridinyl]ethanamine
SMILES[C-]#[N+]C([N+]#[C-])=C1C=C(C)N(CCN)C(C)=C1
InChIInChI=1S/C12H14N4/c1-9-7-11(12(14-3)15-4)8-10(2)16(9)6-5-13/h7-8H,5-6,13H2,1-2H3
InChIKeyBWVRYWYAUVJJIE-UHFFFAOYSA-N
XLogP2.12
TPSA37.98 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.27
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(diisocyanomethylidene)-2,6-dimethyl-1-pyridinyl]ethanamine?
The IUPAC name of 2-[4-(diisocyanomethylidene)-2,6-dimethyl-1-pyridinyl]ethanamine (CID 59012831) is 2-[4-(diisocyanomethylidene)-2,6-dimethyl-1-pyridinyl]ethanamine.
What is the SMILES notation for 2-[4-(diisocyanomethylidene)-2,6-dimethyl-1-pyridinyl]ethanamine?
The canonical SMILES for 2-[4-(diisocyanomethylidene)-2,6-dimethyl-1-pyridinyl]ethanamine is [C-]#[N+]C([N+]#[C-])=C1C=C(C)N(CCN)C(C)=C1.
What is the InChIKey of 2-[4-(diisocyanomethylidene)-2,6-dimethyl-1-pyridinyl]ethanamine?
The InChIKey is BWVRYWYAUVJJIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4/c1-9-7-11(12(14-3)15-4)8-10(2)16(9)6-5-13/h7-8H,5-6,13H2,1-2H3.
What are the key properties of 2-[4-(diisocyanomethylidene)-2,6-dimethyl-1-pyridinyl]ethanamine?
2-[4-(diisocyanomethylidene)-2,6-dimethyl-1-pyridinyl]ethanamine has a molecular weight of 214.27 g/mol, XLogP of 2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(diisocyanomethylidene)-2,6-dimethyl-1-pyridinyl]ethanamine is sourced from PubChem (CID 59012831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).