2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methyl-N-propylbut-3-en-1-amine

C17H28N2O — CID 102640807

IUPAC2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methyl-N-propylbut-3-en-1-amine
SMILESC=CC(C)(CNCCC)Cc1ncc(C)c(OC)c1C
InChIInChI=1S/C17H28N2O/c1-7-9-18-12-17(5,8-2)10-15-14(4)16(20-6)13(3)11-19-15/h8,11,18H,2,7,9-10,12H2,1,3-6H3
InChIKeyBHVUISNZZGFTIN-UHFFFAOYSA-N
MW276.42 g/mol
LogP3.44
Rot. Bonds8

About 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methyl-N-propylbut-3-en-1-amine

2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methyl-N-propylbut-3-en-1-amine (PubChem CID 102640807) has the molecular formula C17H28N2O and a molecular weight of 276.42 g/mol. Its IUPAC name is 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methyl-N-propylbut-3-en-1-amine.

Molecular Properties

Compound Name2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methyl-N-propylbut-3-en-1-amine
PubChem CID102640807
Molecular FormulaC17H28N2O
Molecular Weight276.42 g/mol
Exact Mass276.22
IUPAC Name2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methyl-N-propylbut-3-en-1-amine
SMILESC=CC(C)(CNCCC)Cc1ncc(C)c(OC)c1C
InChIInChI=1S/C17H28N2O/c1-7-9-18-12-17(5,8-2)10-15-14(4)16(20-6)13(3)11-19-15/h8,11,18H,2,7,9-10,12H2,1,3-6H3
InChIKeyBHVUISNZZGFTIN-UHFFFAOYSA-N
XLogP3.44
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methyl-N-propylbut-3-en-1-amine?
The IUPAC name of 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methyl-N-propylbut-3-en-1-amine (CID 102640807) is 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methyl-N-propylbut-3-en-1-amine.
What is the SMILES notation for 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methyl-N-propylbut-3-en-1-amine?
The canonical SMILES for 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methyl-N-propylbut-3-en-1-amine is C=CC(C)(CNCCC)Cc1ncc(C)c(OC)c1C.
What is the InChIKey of 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methyl-N-propylbut-3-en-1-amine?
The InChIKey is BHVUISNZZGFTIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O/c1-7-9-18-12-17(5,8-2)10-15-14(4)16(20-6)13(3)11-19-15/h8,11,18H,2,7,9-10,12H2,1,3-6H3.
What are the key properties of 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methyl-N-propylbut-3-en-1-amine?
2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methyl-N-propylbut-3-en-1-amine has a molecular weight of 276.42 g/mol, XLogP of 3.44, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methyl-N-propylbut-3-en-1-amine is sourced from PubChem (CID 102640807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).