2-but-3-enoxy-N-[(2-methylpyrimidin-4-yl)methyl]ethanamine

C12H19N3O — CID 106397557

IUPAC2-but-3-enoxy-N-[(2-methylpyrimidin-4-yl)methyl]ethanamine
SMILESC=CCCOCCNCc1ccnc(C)n1
InChIInChI=1S/C12H19N3O/c1-3-4-8-16-9-7-13-10-12-5-6-14-11(2)15-12/h3,5-6,13H,1,4,7-10H2,2H3
InChIKeyBICUVECTYUROIN-UHFFFAOYSA-N
MW221.30 g/mol
LogP1.47
Rot. Bonds8

About 2-but-3-enoxy-N-[(2-methylpyrimidin-4-yl)methyl]ethanamine

2-but-3-enoxy-N-[(2-methylpyrimidin-4-yl)methyl]ethanamine (PubChem CID 106397557) has the molecular formula C12H19N3O and a molecular weight of 221.30 g/mol. Its IUPAC name is 2-but-3-enoxy-N-[(2-methylpyrimidin-4-yl)methyl]ethanamine.

Molecular Properties

Compound Name2-but-3-enoxy-N-[(2-methylpyrimidin-4-yl)methyl]ethanamine
PubChem CID106397557
Molecular FormulaC12H19N3O
Molecular Weight221.30 g/mol
Exact Mass221.15
IUPAC Name2-but-3-enoxy-N-[(2-methylpyrimidin-4-yl)methyl]ethanamine
SMILESC=CCCOCCNCc1ccnc(C)n1
InChIInChI=1S/C12H19N3O/c1-3-4-8-16-9-7-13-10-12-5-6-14-11(2)15-12/h3,5-6,13H,1,4,7-10H2,2H3
InChIKeyBICUVECTYUROIN-UHFFFAOYSA-N
XLogP1.47
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-methylpyrimidin-4-yl)methyl]-2-propoxyethanamine
CID 106451723
2-(2-methylprop-2-enoxy)-N-[(2-methylpyrimidin-4-yl)methyl]ethanamine
CID 114465996
2-[2-[(2-methylpyrimidin-4-yl)methylamino]ethoxy]acetamide
CID 106236339
N-[(2-methylpyrimidin-4-yl)methyl]propan-1-amine
CID 46785088
2-[(2-methylpyrimidin-4-yl)methylamino]ethyl carbamate
CID 83211810
N'-hydroxy-2-[2-[(2-methylpyrimidin-4-yl)methylamino]ethoxy]propanimidamide
CID 114266326
N'-tert-butyl-N-[(2-methylpyrimidin-4-yl)methyl]ethane-1,2-diamine
CID 107445412
N-[(2-methylpyrimidin-4-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
CID 116615427
2-but-3-enoxy-N-[(2,4,6-trimethylphenyl)methyl]ethanamine
CID 113339105
4,4,4-trifluoro-N-[(2-methylpyrimidin-4-yl)methyl]butan-1-amine
CID 115513579
N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-1-(2-methylpyrimidin-4-yl)methanamine
CID 61016172
2-but-3-enoxy-N-[(5-ethylfuran-2-yl)methyl]ethanamine
CID 115770524

Frequently Asked Questions

What is the IUPAC name of 2-but-3-enoxy-N-[(2-methylpyrimidin-4-yl)methyl]ethanamine?
The IUPAC name of 2-but-3-enoxy-N-[(2-methylpyrimidin-4-yl)methyl]ethanamine (CID 106397557) is 2-but-3-enoxy-N-[(2-methylpyrimidin-4-yl)methyl]ethanamine.
What is the SMILES notation for 2-but-3-enoxy-N-[(2-methylpyrimidin-4-yl)methyl]ethanamine?
The canonical SMILES for 2-but-3-enoxy-N-[(2-methylpyrimidin-4-yl)methyl]ethanamine is C=CCCOCCNCc1ccnc(C)n1.
What is the InChIKey of 2-but-3-enoxy-N-[(2-methylpyrimidin-4-yl)methyl]ethanamine?
The InChIKey is BICUVECTYUROIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O/c1-3-4-8-16-9-7-13-10-12-5-6-14-11(2)15-12/h3,5-6,13H,1,4,7-10H2,2H3.
What are the key properties of 2-but-3-enoxy-N-[(2-methylpyrimidin-4-yl)methyl]ethanamine?
2-but-3-enoxy-N-[(2-methylpyrimidin-4-yl)methyl]ethanamine has a molecular weight of 221.30 g/mol, XLogP of 1.47, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-enoxy-N-[(2-methylpyrimidin-4-yl)methyl]ethanamine is sourced from PubChem (CID 106397557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).