3-[4-(diisocyanomethylidene)-2,6-dimethyl-1-pyridinyl]propan-1-amine

C13H16N4 — CID 59012875

IUPAC3-[4-(diisocyanomethylidene)-2,6-dimethyl-1-pyridinyl]propan-1-amine
SMILES[C-]#[N+]C([N+]#[C-])=C1C=C(C)N(CCCN)C(C)=C1
InChIInChI=1S/C13H16N4/c1-10-8-12(13(15-3)16-4)9-11(2)17(10)7-5-6-14/h8-9H,5-7,14H2,1-2H3
InChIKeyBSQUCMSASKXTTJ-UHFFFAOYSA-N
MW228.30 g/mol
LogP2.51
Rot. Bonds3

About 3-[4-(diisocyanomethylidene)-2,6-dimethyl-1-pyridinyl]propan-1-amine

3-[4-(diisocyanomethylidene)-2,6-dimethyl-1-pyridinyl]propan-1-amine (PubChem CID 59012875) has the molecular formula C13H16N4 and a molecular weight of 228.30 g/mol. Its IUPAC name is 3-[4-(diisocyanomethylidene)-2,6-dimethyl-1-pyridinyl]propan-1-amine.

Molecular Properties

Compound Name3-[4-(diisocyanomethylidene)-2,6-dimethyl-1-pyridinyl]propan-1-amine
PubChem CID59012875
Molecular FormulaC13H16N4
Molecular Weight228.30 g/mol
Exact Mass228.14
IUPAC Name3-[4-(diisocyanomethylidene)-2,6-dimethyl-1-pyridinyl]propan-1-amine
SMILES[C-]#[N+]C([N+]#[C-])=C1C=C(C)N(CCCN)C(C)=C1
InChIInChI=1S/C13H16N4/c1-10-8-12(13(15-3)16-4)9-11(2)17(10)7-5-6-14/h8-9H,5-7,14H2,1-2H3
InChIKeyBSQUCMSASKXTTJ-UHFFFAOYSA-N
XLogP2.51
TPSA37.98 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.30
LogP ≤ 52.51
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 3-[4-(diisocyanomethylidene)-2,6-dimethyl-1-pyridinyl]propan-1-amine?
The IUPAC name of 3-[4-(diisocyanomethylidene)-2,6-dimethyl-1-pyridinyl]propan-1-amine (CID 59012875) is 3-[4-(diisocyanomethylidene)-2,6-dimethyl-1-pyridinyl]propan-1-amine.
What is the SMILES notation for 3-[4-(diisocyanomethylidene)-2,6-dimethyl-1-pyridinyl]propan-1-amine?
The canonical SMILES for 3-[4-(diisocyanomethylidene)-2,6-dimethyl-1-pyridinyl]propan-1-amine is [C-]#[N+]C([N+]#[C-])=C1C=C(C)N(CCCN)C(C)=C1.
What is the InChIKey of 3-[4-(diisocyanomethylidene)-2,6-dimethyl-1-pyridinyl]propan-1-amine?
The InChIKey is BSQUCMSASKXTTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4/c1-10-8-12(13(15-3)16-4)9-11(2)17(10)7-5-6-14/h8-9H,5-7,14H2,1-2H3.
What are the key properties of 3-[4-(diisocyanomethylidene)-2,6-dimethyl-1-pyridinyl]propan-1-amine?
3-[4-(diisocyanomethylidene)-2,6-dimethyl-1-pyridinyl]propan-1-amine has a molecular weight of 228.30 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(diisocyanomethylidene)-2,6-dimethyl-1-pyridinyl]propan-1-amine is sourced from PubChem (CID 59012875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).