N-[[2-(2-chlorophenoxy)-4-methylpyrimidin-5-yl]methyl]propan-1-amine

C15H18ClN3O — CID 83189598

IUPACN-[[2-(2-chlorophenoxy)-4-methylpyrimidin-5-yl]methyl]propan-1-amine
SMILESCCCNCc1cnc(Oc2ccccc2Cl)nc1C
InChIInChI=1S/C15H18ClN3O/c1-3-8-17-9-12-10-18-15(19-11(12)2)20-14-7-5-4-6-13(14)16/h4-7,10,17H,3,8-9H2,1-2H3
InChIKeyJSNZKRWKIYBQGE-UHFFFAOYSA-N
MW291.78 g/mol
LogP3.73
Rot. Bonds6

About N-[[2-(2-chlorophenoxy)-4-methylpyrimidin-5-yl]methyl]propan-1-amine

N-[[2-(2-chlorophenoxy)-4-methylpyrimidin-5-yl]methyl]propan-1-amine (PubChem CID 83189598) has the molecular formula C15H18ClN3O and a molecular weight of 291.78 g/mol. Its IUPAC name is N-[[2-(2-chlorophenoxy)-4-methylpyrimidin-5-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-(2-chlorophenoxy)-4-methylpyrimidin-5-yl]methyl]propan-1-amine
PubChem CID83189598
Molecular FormulaC15H18ClN3O
Molecular Weight291.78 g/mol
Exact Mass291.11
IUPAC NameN-[[2-(2-chlorophenoxy)-4-methylpyrimidin-5-yl]methyl]propan-1-amine
SMILESCCCNCc1cnc(Oc2ccccc2Cl)nc1C
InChIInChI=1S/C15H18ClN3O/c1-3-8-17-9-12-10-18-15(19-11(12)2)20-14-7-5-4-6-13(14)16/h4-7,10,17H,3,8-9H2,1-2H3
InChIKeyJSNZKRWKIYBQGE-UHFFFAOYSA-N
XLogP3.73
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.78
LogP ≤ 53.73
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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Related Compounds

N-[[2-(4-methoxyphenoxy)-4-methylpyrimidin-5-yl]methyl]propan-1-amine
CID 83187491
N-[[2-(4-chloro-3-fluorophenoxy)-4-methylpyrimidin-5-yl]methyl]propan-1-amine
CID 83186831
N-[[2-(4-bromophenoxy)-4-methylpyrimidin-5-yl]methyl]propan-1-amine
CID 83189213
N-[(4-methyl-2-propoxypyrimidin-5-yl)methyl]propan-1-amine
CID 83188978
N-[[2-(5-chloro-2-methylphenoxy)-4-methylpyrimidin-5-yl]methyl]ethanamine
CID 83189159
N-[[2-(2,2-difluoroethoxy)-4-methylpyrimidin-5-yl]methyl]propan-1-amine
CID 83195410
N-[[2-(3,5-difluorophenoxy)-4-methylpyrimidin-5-yl]methyl]propan-1-amine
CID 83187362
N-[(4-methyl-2-pentoxypyrimidin-5-yl)methyl]propan-1-amine
CID 83189667
N-[[2-(3,4-difluorophenoxy)-4-methylpyrimidin-5-yl]methyl]propan-1-amine
CID 83188179
1-[2-(2-ethylphenoxy)-4-methylpyrimidin-5-yl]-N-methylmethanamine
CID 83189072
N-[[5-chloro-6-(2-chlorophenoxy)-3-pyridinyl]methyl]propan-1-amine
CID 62297479
N-[[2-(4-fluoro-3-methylphenoxy)-4-methylpyrimidin-5-yl]methyl]propan-1-amine
CID 83188621

Frequently Asked Questions

What is the IUPAC name of N-[[2-(2-chlorophenoxy)-4-methylpyrimidin-5-yl]methyl]propan-1-amine?
The IUPAC name of N-[[2-(2-chlorophenoxy)-4-methylpyrimidin-5-yl]methyl]propan-1-amine (CID 83189598) is N-[[2-(2-chlorophenoxy)-4-methylpyrimidin-5-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-(2-chlorophenoxy)-4-methylpyrimidin-5-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-(2-chlorophenoxy)-4-methylpyrimidin-5-yl]methyl]propan-1-amine is CCCNCc1cnc(Oc2ccccc2Cl)nc1C.
What is the InChIKey of N-[[2-(2-chlorophenoxy)-4-methylpyrimidin-5-yl]methyl]propan-1-amine?
The InChIKey is JSNZKRWKIYBQGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O/c1-3-8-17-9-12-10-18-15(19-11(12)2)20-14-7-5-4-6-13(14)16/h4-7,10,17H,3,8-9H2,1-2H3.
What are the key properties of N-[[2-(2-chlorophenoxy)-4-methylpyrimidin-5-yl]methyl]propan-1-amine?
N-[[2-(2-chlorophenoxy)-4-methylpyrimidin-5-yl]methyl]propan-1-amine has a molecular weight of 291.78 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(2-chlorophenoxy)-4-methylpyrimidin-5-yl]methyl]propan-1-amine is sourced from PubChem (CID 83189598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).