3-butoxy-N-[(2-methylsulfanylpyrimidin-5-yl)methyl]propan-1-amine

C13H23N3OS — CID 102536018

IUPAC3-butoxy-N-[(2-methylsulfanylpyrimidin-5-yl)methyl]propan-1-amine
SMILESCCCCOCCCNCc1cnc(SC)nc1
InChIInChI=1S/C13H23N3OS/c1-3-4-7-17-8-5-6-14-9-12-10-15-13(18-2)16-11-12/h10-11,14H,3-9H2,1-2H3
InChIKeyKZNZODKXSCOKAA-UHFFFAOYSA-N
MW269.41 g/mol
LogP2.49
Rot. Bonds10

About 3-butoxy-N-[(2-methylsulfanylpyrimidin-5-yl)methyl]propan-1-amine

3-butoxy-N-[(2-methylsulfanylpyrimidin-5-yl)methyl]propan-1-amine (PubChem CID 102536018) has the molecular formula C13H23N3OS and a molecular weight of 269.41 g/mol. Its IUPAC name is 3-butoxy-N-[(2-methylsulfanylpyrimidin-5-yl)methyl]propan-1-amine.

Molecular Properties

Compound Name3-butoxy-N-[(2-methylsulfanylpyrimidin-5-yl)methyl]propan-1-amine
PubChem CID102536018
Molecular FormulaC13H23N3OS
Molecular Weight269.41 g/mol
Exact Mass269.16
IUPAC Name3-butoxy-N-[(2-methylsulfanylpyrimidin-5-yl)methyl]propan-1-amine
SMILESCCCCOCCCNCc1cnc(SC)nc1
InChIInChI=1S/C13H23N3OS/c1-3-4-7-17-8-5-6-14-9-12-10-15-13(18-2)16-11-12/h10-11,14H,3-9H2,1-2H3
InChIKeyKZNZODKXSCOKAA-UHFFFAOYSA-N
XLogP2.49
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.41
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-methoxy-N-[(2-methylsulfanylpyrimidin-5-yl)methyl]propan-1-amine
CID 102536022
5-[(3-butoxypropylamino)methyl]pyrimidin-2-amine
CID 102536146
5-[(3-butoxypropylamino)methyl]-N-ethylpyrimidin-2-amine
CID 102536280
N-[(2-methylsulfanylpyrimidin-5-yl)methyl]-3-pyridin-2-yloxypropan-1-amine
CID 102536033
N-[(2-ethylsulfanylpyrimidin-5-yl)methyl]heptan-1-amine
CID 102536055
4-[(3-butoxypropylamino)methyl]-2,6-difluorophenol
CID 115680041
3-butoxy-N-[(3,4-dichlorophenyl)methyl]propan-1-amine
CID 17207813
3-butoxy-N-[(2-methyl-1H-imidazol-5-yl)methyl]propan-1-amine
CID 115606779
2-[3-[(4-butoxyphenyl)methylamino]propoxy]ethanol
CID 103992724
3-butoxy-N-[(1-propan-2-ylpyrazol-4-yl)methyl]propan-1-amine
CID 113234781
3-butoxy-N-[(3,5-dichloro-4-propoxyphenyl)methyl]propan-1-amine
CID 29223105
3-butoxy-N-[(4-chloro-3-fluorophenyl)methyl]propan-1-amine
CID 115595668

Frequently Asked Questions

What is the IUPAC name of 3-butoxy-N-[(2-methylsulfanylpyrimidin-5-yl)methyl]propan-1-amine?
The IUPAC name of 3-butoxy-N-[(2-methylsulfanylpyrimidin-5-yl)methyl]propan-1-amine (CID 102536018) is 3-butoxy-N-[(2-methylsulfanylpyrimidin-5-yl)methyl]propan-1-amine.
What is the SMILES notation for 3-butoxy-N-[(2-methylsulfanylpyrimidin-5-yl)methyl]propan-1-amine?
The canonical SMILES for 3-butoxy-N-[(2-methylsulfanylpyrimidin-5-yl)methyl]propan-1-amine is CCCCOCCCNCc1cnc(SC)nc1.
What is the InChIKey of 3-butoxy-N-[(2-methylsulfanylpyrimidin-5-yl)methyl]propan-1-amine?
The InChIKey is KZNZODKXSCOKAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3OS/c1-3-4-7-17-8-5-6-14-9-12-10-15-13(18-2)16-11-12/h10-11,14H,3-9H2,1-2H3.
What are the key properties of 3-butoxy-N-[(2-methylsulfanylpyrimidin-5-yl)methyl]propan-1-amine?
3-butoxy-N-[(2-methylsulfanylpyrimidin-5-yl)methyl]propan-1-amine has a molecular weight of 269.41 g/mol, XLogP of 2.49, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-N-[(2-methylsulfanylpyrimidin-5-yl)methyl]propan-1-amine is sourced from PubChem (CID 102536018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).