(E)-4-(3-methoxy-1,2-dimethyl-2H-pyridin-5-yl)but-3-en-1-amine

C12H20N2O — CID 70180297

IUPAC(E)-4-(3-methoxy-1,2-dimethyl-2H-pyridin-5-yl)but-3-en-1-amine
SMILESCOC1=CC(/C=C/CCN)=CN(C)C1C
InChIInChI=1S/C12H20N2O/c1-10-12(15-3)8-11(9-14(10)2)6-4-5-7-13/h4,6,8-10H,5,7,13H2,1-3H3/b6-4+
InChIKeyXBZUOJXMMDPOJR-GQCTYLIASA-N
MW208.30 g/mol
LogP1.64
Rot. Bonds4

About (E)-4-(3-methoxy-1,2-dimethyl-2H-pyridin-5-yl)but-3-en-1-amine

(E)-4-(3-methoxy-1,2-dimethyl-2H-pyridin-5-yl)but-3-en-1-amine (PubChem CID 70180297) has the molecular formula C12H20N2O and a molecular weight of 208.30 g/mol. Its IUPAC name is (E)-4-(3-methoxy-1,2-dimethyl-2H-pyridin-5-yl)but-3-en-1-amine.

Molecular Properties

Compound Name(E)-4-(3-methoxy-1,2-dimethyl-2H-pyridin-5-yl)but-3-en-1-amine
PubChem CID70180297
Molecular FormulaC12H20N2O
Molecular Weight208.30 g/mol
Exact Mass208.16
IUPAC Name(E)-4-(3-methoxy-1,2-dimethyl-2H-pyridin-5-yl)but-3-en-1-amine
SMILESCOC1=CC(/C=C/CCN)=CN(C)C1C
InChIInChI=1S/C12H20N2O/c1-10-12(15-3)8-11(9-14(10)2)6-4-5-7-13/h4,6,8-10H,5,7,13H2,1-3H3/b6-4+
InChIKeyXBZUOJXMMDPOJR-GQCTYLIASA-N
XLogP1.64
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(3-methoxy-1,2-dimethyl-2H-pyridin-5-yl)but-3-en-1-amine?
The IUPAC name of (E)-4-(3-methoxy-1,2-dimethyl-2H-pyridin-5-yl)but-3-en-1-amine (CID 70180297) is (E)-4-(3-methoxy-1,2-dimethyl-2H-pyridin-5-yl)but-3-en-1-amine.
What is the SMILES notation for (E)-4-(3-methoxy-1,2-dimethyl-2H-pyridin-5-yl)but-3-en-1-amine?
The canonical SMILES for (E)-4-(3-methoxy-1,2-dimethyl-2H-pyridin-5-yl)but-3-en-1-amine is COC1=CC(/C=C/CCN)=CN(C)C1C.
What is the InChIKey of (E)-4-(3-methoxy-1,2-dimethyl-2H-pyridin-5-yl)but-3-en-1-amine?
The InChIKey is XBZUOJXMMDPOJR-GQCTYLIASA-N. The full InChI is InChI=1S/C12H20N2O/c1-10-12(15-3)8-11(9-14(10)2)6-4-5-7-13/h4,6,8-10H,5,7,13H2,1-3H3/b6-4+.
What are the key properties of (E)-4-(3-methoxy-1,2-dimethyl-2H-pyridin-5-yl)but-3-en-1-amine?
(E)-4-(3-methoxy-1,2-dimethyl-2H-pyridin-5-yl)but-3-en-1-amine has a molecular weight of 208.30 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(3-methoxy-1,2-dimethyl-2H-pyridin-5-yl)but-3-en-1-amine is sourced from PubChem (CID 70180297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).