N-[[3-bromo-2-(pyrimidin-2-ylmethoxy)phenyl]methyl]propan-1-amine

C15H18BrN3O — CID 62699146

IUPACN-[[3-bromo-2-(pyrimidin-2-ylmethoxy)phenyl]methyl]propan-1-amine
SMILESCCCNCc1cccc(Br)c1OCc1ncccn1
InChIInChI=1S/C15H18BrN3O/c1-2-7-17-10-12-5-3-6-13(16)15(12)20-11-14-18-8-4-9-19-14/h3-6,8-9,17H,2,7,10-11H2,1H3
InChIKeySXIJBSYVKKJGOY-UHFFFAOYSA-N
MW336.23 g/mol
LogP3.32
Rot. Bonds7

About N-[[3-bromo-2-(pyrimidin-2-ylmethoxy)phenyl]methyl]propan-1-amine

N-[[3-bromo-2-(pyrimidin-2-ylmethoxy)phenyl]methyl]propan-1-amine (PubChem CID 62699146) has the molecular formula C15H18BrN3O and a molecular weight of 336.23 g/mol. Its IUPAC name is N-[[3-bromo-2-(pyrimidin-2-ylmethoxy)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[3-bromo-2-(pyrimidin-2-ylmethoxy)phenyl]methyl]propan-1-amine
PubChem CID62699146
Molecular FormulaC15H18BrN3O
Molecular Weight336.23 g/mol
Exact Mass335.06
IUPAC NameN-[[3-bromo-2-(pyrimidin-2-ylmethoxy)phenyl]methyl]propan-1-amine
SMILESCCCNCc1cccc(Br)c1OCc1ncccn1
InChIInChI=1S/C15H18BrN3O/c1-2-7-17-10-12-5-3-6-13(16)15(12)20-11-14-18-8-4-9-19-14/h3-6,8-9,17H,2,7,10-11H2,1H3
InChIKeySXIJBSYVKKJGOY-UHFFFAOYSA-N
XLogP3.32
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.23
LogP ≤ 53.32
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-[[3-bromo-2-(pyrimidin-2-ylmethoxy)phenyl]methyl]ethanamine
CID 62699145
N-[[3-bromo-2-(pyridin-2-ylmethoxy)phenyl]methyl]propan-1-amine
CID 61390714
N-[[3-bromo-2-(1,2,4-oxadiazol-3-ylmethoxy)phenyl]methyl]propan-1-amine
CID 61390668
N-[[3-bromo-2-[(3-methylphenyl)methoxy]phenyl]methyl]propan-1-amine
CID 63499383
N-[[3-bromo-2-(2-pyridin-4-ylethoxy)phenyl]methyl]propan-1-amine
CID 61390601
N-[[3-bromo-2-[2-(dimethylamino)ethoxy]phenyl]methyl]propan-1-amine
CID 61390702
N-[[3-bromo-2-(2-propoxyethoxy)phenyl]methyl]propan-1-amine
CID 106450010
N-[(3-bromo-2-prop-2-ynoxyphenyl)methyl]propan-1-amine
CID 61390672
N-[[3-bromo-2-(2-methylbutoxy)phenyl]methyl]propan-1-amine
CID 55193645
N-[[3-bromo-2-[2-(diethylamino)ethoxy]phenyl]methyl]propan-1-amine
CID 61390561
N-[(3-bromo-2-propan-2-yloxyphenyl)methyl]propan-1-amine
CID 61390654
methyl 4-[2-bromo-6-(propylaminomethyl)phenoxy]butanoate
CID 61390551

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-2-(pyrimidin-2-ylmethoxy)phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[3-bromo-2-(pyrimidin-2-ylmethoxy)phenyl]methyl]propan-1-amine (CID 62699146) is N-[[3-bromo-2-(pyrimidin-2-ylmethoxy)phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[3-bromo-2-(pyrimidin-2-ylmethoxy)phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[3-bromo-2-(pyrimidin-2-ylmethoxy)phenyl]methyl]propan-1-amine is CCCNCc1cccc(Br)c1OCc1ncccn1.
What is the InChIKey of N-[[3-bromo-2-(pyrimidin-2-ylmethoxy)phenyl]methyl]propan-1-amine?
The InChIKey is SXIJBSYVKKJGOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN3O/c1-2-7-17-10-12-5-3-6-13(16)15(12)20-11-14-18-8-4-9-19-14/h3-6,8-9,17H,2,7,10-11H2,1H3.
What are the key properties of N-[[3-bromo-2-(pyrimidin-2-ylmethoxy)phenyl]methyl]propan-1-amine?
N-[[3-bromo-2-(pyrimidin-2-ylmethoxy)phenyl]methyl]propan-1-amine has a molecular weight of 336.23 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-2-(pyrimidin-2-ylmethoxy)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 62699146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).