3-(2-methylpropoxy)-N-(pyrimidin-4-ylmethyl)propan-1-amine

C12H21N3O — CID 62760233

IUPAC3-(2-methylpropoxy)-N-(pyrimidin-4-ylmethyl)propan-1-amine
SMILESCC(C)COCCCNCc1ccncn1
InChIInChI=1S/C12H21N3O/c1-11(2)9-16-7-3-5-13-8-12-4-6-14-10-15-12/h4,6,10-11,13H,3,5,7-9H2,1-2H3
InChIKeyHMENJMHRSJCMMP-UHFFFAOYSA-N
MW223.32 g/mol
LogP1.63
Rot. Bonds8

About 3-(2-methylpropoxy)-N-(pyrimidin-4-ylmethyl)propan-1-amine

3-(2-methylpropoxy)-N-(pyrimidin-4-ylmethyl)propan-1-amine (PubChem CID 62760233) has the molecular formula C12H21N3O and a molecular weight of 223.32 g/mol. Its IUPAC name is 3-(2-methylpropoxy)-N-(pyrimidin-4-ylmethyl)propan-1-amine.

Molecular Properties

Compound Name3-(2-methylpropoxy)-N-(pyrimidin-4-ylmethyl)propan-1-amine
PubChem CID62760233
Molecular FormulaC12H21N3O
Molecular Weight223.32 g/mol
Exact Mass223.17
IUPAC Name3-(2-methylpropoxy)-N-(pyrimidin-4-ylmethyl)propan-1-amine
SMILESCC(C)COCCCNCc1ccncn1
InChIInChI=1S/C12H21N3O/c1-11(2)9-16-7-3-5-13-8-12-4-6-14-10-15-12/h4,6,10-11,13H,3,5,7-9H2,1-2H3
InChIKeyHMENJMHRSJCMMP-UHFFFAOYSA-N
XLogP1.63
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 ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(2-methylpropoxy)-N-(pyrimidin-4-ylmethyl)propan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropoxy)-N-(pyrimidin-4-ylmethyl)propan-1-amine?
The IUPAC name of 3-(2-methylpropoxy)-N-(pyrimidin-4-ylmethyl)propan-1-amine (CID 62760233) is 3-(2-methylpropoxy)-N-(pyrimidin-4-ylmethyl)propan-1-amine.
What is the SMILES notation for 3-(2-methylpropoxy)-N-(pyrimidin-4-ylmethyl)propan-1-amine?
The canonical SMILES for 3-(2-methylpropoxy)-N-(pyrimidin-4-ylmethyl)propan-1-amine is CC(C)COCCCNCc1ccncn1.
What is the InChIKey of 3-(2-methylpropoxy)-N-(pyrimidin-4-ylmethyl)propan-1-amine?
The InChIKey is HMENJMHRSJCMMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O/c1-11(2)9-16-7-3-5-13-8-12-4-6-14-10-15-12/h4,6,10-11,13H,3,5,7-9H2,1-2H3.
What are the key properties of 3-(2-methylpropoxy)-N-(pyrimidin-4-ylmethyl)propan-1-amine?
3-(2-methylpropoxy)-N-(pyrimidin-4-ylmethyl)propan-1-amine has a molecular weight of 223.32 g/mol, XLogP of 1.63, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropoxy)-N-(pyrimidin-4-ylmethyl)propan-1-amine is sourced from PubChem (CID 62760233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).