3-butoxy-N-methyl-1-pyrimidin-2-ylpropan-1-amine

C12H21N3O — CID 115001546

IUPAC3-butoxy-N-methyl-1-pyrimidin-2-ylpropan-1-amine
SMILESCCCCOCCC(NC)c1ncccn1
InChIInChI=1S/C12H21N3O/c1-3-4-9-16-10-6-11(13-2)12-14-7-5-8-15-12/h5,7-8,11,13H,3-4,6,9-10H2,1-2H3
InChIKeyUROQWLYMJADNRN-UHFFFAOYSA-N
MW223.32 g/mol
LogP1.94
Rot. Bonds8

About 3-butoxy-N-methyl-1-pyrimidin-2-ylpropan-1-amine

3-butoxy-N-methyl-1-pyrimidin-2-ylpropan-1-amine (PubChem CID 115001546) has the molecular formula C12H21N3O and a molecular weight of 223.32 g/mol. Its IUPAC name is 3-butoxy-N-methyl-1-pyrimidin-2-ylpropan-1-amine.

Molecular Properties

Compound Name3-butoxy-N-methyl-1-pyrimidin-2-ylpropan-1-amine
PubChem CID115001546
Molecular FormulaC12H21N3O
Molecular Weight223.32 g/mol
Exact Mass223.17
IUPAC Name3-butoxy-N-methyl-1-pyrimidin-2-ylpropan-1-amine
SMILESCCCCOCCC(NC)c1ncccn1
InChIInChI=1S/C12H21N3O/c1-3-4-9-16-10-6-11(13-2)12-14-7-5-8-15-12/h5,7-8,11,13H,3-4,6,9-10H2,1-2H3
InChIKeyUROQWLYMJADNRN-UHFFFAOYSA-N
XLogP1.94
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-butoxy-N-methyl-1-pyrimidin-2-ylpropan-1-amine?
The IUPAC name of 3-butoxy-N-methyl-1-pyrimidin-2-ylpropan-1-amine (CID 115001546) is 3-butoxy-N-methyl-1-pyrimidin-2-ylpropan-1-amine.
What is the SMILES notation for 3-butoxy-N-methyl-1-pyrimidin-2-ylpropan-1-amine?
The canonical SMILES for 3-butoxy-N-methyl-1-pyrimidin-2-ylpropan-1-amine is CCCCOCCC(NC)c1ncccn1.
What is the InChIKey of 3-butoxy-N-methyl-1-pyrimidin-2-ylpropan-1-amine?
The InChIKey is UROQWLYMJADNRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O/c1-3-4-9-16-10-6-11(13-2)12-14-7-5-8-15-12/h5,7-8,11,13H,3-4,6,9-10H2,1-2H3.
What are the key properties of 3-butoxy-N-methyl-1-pyrimidin-2-ylpropan-1-amine?
3-butoxy-N-methyl-1-pyrimidin-2-ylpropan-1-amine has a molecular weight of 223.32 g/mol, XLogP of 1.94, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-N-methyl-1-pyrimidin-2-ylpropan-1-amine is sourced from PubChem (CID 115001546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).