2-[5-(methylamino)-3-propan-2-ylcyclohepta-2,4,6-trien-1-ylidene]propanedinitrile

C14H15N3 — CID 614498

IUPAC2-[5-(methylamino)-3-propan-2-ylcyclohepta-2,4,6-trien-1-ylidene]propanedinitrile
SMILESCNC1=CC(C(C)C)=CC(=C(C#N)C#N)C=C1
InChIInChI=1S/C14H15N3/c1-10(2)12-6-11(13(8-15)9-16)4-5-14(7-12)17-3/h4-7,10,17H,1-3H3
InChIKeyYTTCNFPHZYSEDF-UHFFFAOYSA-N
MW225.29 g/mol
LogP2.59
Rot. Bonds2

About 2-[5-(methylamino)-3-propan-2-ylcyclohepta-2,4,6-trien-1-ylidene]propanedinitrile

2-[5-(methylamino)-3-propan-2-ylcyclohepta-2,4,6-trien-1-ylidene]propanedinitrile (PubChem CID 614498) has the molecular formula C14H15N3 and a molecular weight of 225.29 g/mol. Its IUPAC name is 2-[5-(methylamino)-3-propan-2-ylcyclohepta-2,4,6-trien-1-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[5-(methylamino)-3-propan-2-ylcyclohepta-2,4,6-trien-1-ylidene]propanedinitrile
PubChem CID614498
Molecular FormulaC14H15N3
Molecular Weight225.29 g/mol
Exact Mass225.13
IUPAC Name2-[5-(methylamino)-3-propan-2-ylcyclohepta-2,4,6-trien-1-ylidene]propanedinitrile
SMILESCNC1=CC(C(C)C)=CC(=C(C#N)C#N)C=C1
InChIInChI=1S/C14H15N3/c1-10(2)12-6-11(13(8-15)9-16)4-5-14(7-12)17-3/h4-7,10,17H,1-3H3
InChIKeyYTTCNFPHZYSEDF-UHFFFAOYSA-N
XLogP2.59
TPSA59.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(methylamino)-3-propan-2-ylcyclohepta-2,4,6-trien-1-ylidene]propanedinitrile?
The IUPAC name of 2-[5-(methylamino)-3-propan-2-ylcyclohepta-2,4,6-trien-1-ylidene]propanedinitrile (CID 614498) is 2-[5-(methylamino)-3-propan-2-ylcyclohepta-2,4,6-trien-1-ylidene]propanedinitrile.
What is the SMILES notation for 2-[5-(methylamino)-3-propan-2-ylcyclohepta-2,4,6-trien-1-ylidene]propanedinitrile?
The canonical SMILES for 2-[5-(methylamino)-3-propan-2-ylcyclohepta-2,4,6-trien-1-ylidene]propanedinitrile is CNC1=CC(C(C)C)=CC(=C(C#N)C#N)C=C1.
What is the InChIKey of 2-[5-(methylamino)-3-propan-2-ylcyclohepta-2,4,6-trien-1-ylidene]propanedinitrile?
The InChIKey is YTTCNFPHZYSEDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3/c1-10(2)12-6-11(13(8-15)9-16)4-5-14(7-12)17-3/h4-7,10,17H,1-3H3.
What are the key properties of 2-[5-(methylamino)-3-propan-2-ylcyclohepta-2,4,6-trien-1-ylidene]propanedinitrile?
2-[5-(methylamino)-3-propan-2-ylcyclohepta-2,4,6-trien-1-ylidene]propanedinitrile has a molecular weight of 225.29 g/mol, XLogP of 2.59, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(methylamino)-3-propan-2-ylcyclohepta-2,4,6-trien-1-ylidene]propanedinitrile is sourced from PubChem (CID 614498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).