N-[[2-(4-chloro-3-fluorophenoxy)-4-methylpyrimidin-5-yl]methyl]propan-1-amine

C15H17ClFN3O — CID 83186831

IUPACN-[[2-(4-chloro-3-fluorophenoxy)-4-methylpyrimidin-5-yl]methyl]propan-1-amine
SMILESCCCNCc1cnc(Oc2ccc(Cl)c(F)c2)nc1C
InChIInChI=1S/C15H17ClFN3O/c1-3-6-18-8-11-9-19-15(20-10(11)2)21-12-4-5-13(16)14(17)7-12/h4-5,7,9,18H,3,6,8H2,1-2H3
InChIKeyCPDNSNSNVCFFEP-UHFFFAOYSA-N
MW309.77 g/mol
LogP3.87
Rot. Bonds6

About N-[[2-(4-chloro-3-fluorophenoxy)-4-methylpyrimidin-5-yl]methyl]propan-1-amine

N-[[2-(4-chloro-3-fluorophenoxy)-4-methylpyrimidin-5-yl]methyl]propan-1-amine (PubChem CID 83186831) has the molecular formula C15H17ClFN3O and a molecular weight of 309.77 g/mol. Its IUPAC name is N-[[2-(4-chloro-3-fluorophenoxy)-4-methylpyrimidin-5-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-(4-chloro-3-fluorophenoxy)-4-methylpyrimidin-5-yl]methyl]propan-1-amine
PubChem CID83186831
Molecular FormulaC15H17ClFN3O
Molecular Weight309.77 g/mol
Exact Mass309.10
IUPAC NameN-[[2-(4-chloro-3-fluorophenoxy)-4-methylpyrimidin-5-yl]methyl]propan-1-amine
SMILESCCCNCc1cnc(Oc2ccc(Cl)c(F)c2)nc1C
InChIInChI=1S/C15H17ClFN3O/c1-3-6-18-8-11-9-19-15(20-10(11)2)21-12-4-5-13(16)14(17)7-12/h4-5,7,9,18H,3,6,8H2,1-2H3
InChIKeyCPDNSNSNVCFFEP-UHFFFAOYSA-N
XLogP3.87
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.77
LogP ≤ 53.87
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-(3,4-difluorophenoxy)-4-methylpyrimidin-5-yl]methyl]propan-1-amine
CID 83188179
N-[[2-(4-fluoro-3-methylphenoxy)-4-methylpyrimidin-5-yl]methyl]propan-1-amine
CID 83188621
N-[[2-(4-chloro-3-fluorophenoxy)-4-methylpyrimidin-5-yl]methyl]cyclopropanamine
CID 83186830
N-[[2-(3,5-difluorophenoxy)-4-methylpyrimidin-5-yl]methyl]propan-1-amine
CID 83187362
N-[[4-(4-chloro-3-fluorophenoxy)-6-methyl-3-pyridinyl]methyl]propan-1-amine
CID 82718571
N-[[2-(4-methoxyphenoxy)-4-methylpyrimidin-5-yl]methyl]propan-1-amine
CID 83187491
N-[[2-(4-bromophenoxy)-4-methylpyrimidin-5-yl]methyl]propan-1-amine
CID 83189213
N-[[2-(2-chlorophenoxy)-4-methylpyrimidin-5-yl]methyl]propan-1-amine
CID 83189598
2-(3-chloro-4-fluorophenoxy)-5-(chloromethyl)-4-methylpyrimidine
CID 83184428
N-[[2-(2,2-difluoroethoxy)-4-methylpyrimidin-5-yl]methyl]propan-1-amine
CID 83195410
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

Frequently Asked Questions

What is the IUPAC name of N-[[2-(4-chloro-3-fluorophenoxy)-4-methylpyrimidin-5-yl]methyl]propan-1-amine?
The IUPAC name of N-[[2-(4-chloro-3-fluorophenoxy)-4-methylpyrimidin-5-yl]methyl]propan-1-amine (CID 83186831) is N-[[2-(4-chloro-3-fluorophenoxy)-4-methylpyrimidin-5-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-(4-chloro-3-fluorophenoxy)-4-methylpyrimidin-5-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-(4-chloro-3-fluorophenoxy)-4-methylpyrimidin-5-yl]methyl]propan-1-amine is CCCNCc1cnc(Oc2ccc(Cl)c(F)c2)nc1C.
What is the InChIKey of N-[[2-(4-chloro-3-fluorophenoxy)-4-methylpyrimidin-5-yl]methyl]propan-1-amine?
The InChIKey is CPDNSNSNVCFFEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClFN3O/c1-3-6-18-8-11-9-19-15(20-10(11)2)21-12-4-5-13(16)14(17)7-12/h4-5,7,9,18H,3,6,8H2,1-2H3.
What are the key properties of N-[[2-(4-chloro-3-fluorophenoxy)-4-methylpyrimidin-5-yl]methyl]propan-1-amine?
N-[[2-(4-chloro-3-fluorophenoxy)-4-methylpyrimidin-5-yl]methyl]propan-1-amine has a molecular weight of 309.77 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(4-chloro-3-fluorophenoxy)-4-methylpyrimidin-5-yl]methyl]propan-1-amine is sourced from PubChem (CID 83186831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).