3,3-dimethyl-N-(3-prop-1-ynyl-4-pyridinyl)butan-2-imine

C14H18N2 — CID 123440769

IUPAC3,3-dimethyl-N-(3-prop-1-ynyl-4-pyridinyl)butan-2-imine
SMILESCC#Cc1cnccc1/N=C(\C)C(C)(C)C
InChIInChI=1S/C14H18N2/c1-6-7-12-10-15-9-8-13(12)16-11(2)14(3,4)5/h8-10H,1-5H3/b16-11+
InChIKeyAGAMBIZLNJAGCU-LFIBNONCSA-N
MW214.31 g/mol
LogP3.59
Rot. Bonds1

About 3,3-dimethyl-N-(3-prop-1-ynyl-4-pyridinyl)butan-2-imine

3,3-dimethyl-N-(3-prop-1-ynyl-4-pyridinyl)butan-2-imine (PubChem CID 123440769) has the molecular formula C14H18N2 and a molecular weight of 214.31 g/mol. Its IUPAC name is 3,3-dimethyl-N-(3-prop-1-ynyl-4-pyridinyl)butan-2-imine.

Molecular Properties

Compound Name3,3-dimethyl-N-(3-prop-1-ynyl-4-pyridinyl)butan-2-imine
PubChem CID123440769
Molecular FormulaC14H18N2
Molecular Weight214.31 g/mol
Exact Mass214.15
IUPAC Name3,3-dimethyl-N-(3-prop-1-ynyl-4-pyridinyl)butan-2-imine
SMILESCC#Cc1cnccc1/N=C(\C)C(C)(C)C
InChIInChI=1S/C14H18N2/c1-6-7-12-10-15-9-8-13(12)16-11(2)14(3,4)5/h8-10H,1-5H3/b16-11+
InChIKeyAGAMBIZLNJAGCU-LFIBNONCSA-N
XLogP3.59
TPSA25.25 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.31
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-N-(3-prop-1-ynyl-4-pyridinyl)butan-2-imine?
The IUPAC name of 3,3-dimethyl-N-(3-prop-1-ynyl-4-pyridinyl)butan-2-imine (CID 123440769) is 3,3-dimethyl-N-(3-prop-1-ynyl-4-pyridinyl)butan-2-imine.
What is the SMILES notation for 3,3-dimethyl-N-(3-prop-1-ynyl-4-pyridinyl)butan-2-imine?
The canonical SMILES for 3,3-dimethyl-N-(3-prop-1-ynyl-4-pyridinyl)butan-2-imine is CC#Cc1cnccc1/N=C(\C)C(C)(C)C.
What is the InChIKey of 3,3-dimethyl-N-(3-prop-1-ynyl-4-pyridinyl)butan-2-imine?
The InChIKey is AGAMBIZLNJAGCU-LFIBNONCSA-N. The full InChI is InChI=1S/C14H18N2/c1-6-7-12-10-15-9-8-13(12)16-11(2)14(3,4)5/h8-10H,1-5H3/b16-11+.
What are the key properties of 3,3-dimethyl-N-(3-prop-1-ynyl-4-pyridinyl)butan-2-imine?
3,3-dimethyl-N-(3-prop-1-ynyl-4-pyridinyl)butan-2-imine has a molecular weight of 214.31 g/mol, XLogP of 3.59, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-N-(3-prop-1-ynyl-4-pyridinyl)butan-2-imine is sourced from PubChem (CID 123440769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).