N-(3-ethoxypropyl)-2-(4-methylpyrimidin-2-yl)sulfanylpropan-1-amine

C13H23N3OS — CID 55092498

IUPACN-(3-ethoxypropyl)-2-(4-methylpyrimidin-2-yl)sulfanylpropan-1-amine
SMILESCCOCCCNCC(C)Sc1nccc(C)n1
InChIInChI=1S/C13H23N3OS/c1-4-17-9-5-7-14-10-12(3)18-13-15-8-6-11(2)16-13/h6,8,12,14H,4-5,7,9-10H2,1-3H3
InChIKeyDTZOWRLCGDJIFT-UHFFFAOYSA-N
MW269.41 g/mol
LogP2.28
Rot. Bonds9

About N-(3-ethoxypropyl)-2-(4-methylpyrimidin-2-yl)sulfanylpropan-1-amine

N-(3-ethoxypropyl)-2-(4-methylpyrimidin-2-yl)sulfanylpropan-1-amine (PubChem CID 55092498) has the molecular formula C13H23N3OS and a molecular weight of 269.41 g/mol. Its IUPAC name is N-(3-ethoxypropyl)-2-(4-methylpyrimidin-2-yl)sulfanylpropan-1-amine.

Molecular Properties

Compound NameN-(3-ethoxypropyl)-2-(4-methylpyrimidin-2-yl)sulfanylpropan-1-amine
PubChem CID55092498
Molecular FormulaC13H23N3OS
Molecular Weight269.41 g/mol
Exact Mass269.16
IUPAC NameN-(3-ethoxypropyl)-2-(4-methylpyrimidin-2-yl)sulfanylpropan-1-amine
SMILESCCOCCCNCC(C)Sc1nccc(C)n1
InChIInChI=1S/C13H23N3OS/c1-4-17-9-5-7-14-10-12(3)18-13-15-8-6-11(2)16-13/h6,8,12,14H,4-5,7,9-10H2,1-3H3
InChIKeyDTZOWRLCGDJIFT-UHFFFAOYSA-N
XLogP2.28
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.41
LogP ≤ 52.28
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

N-(3-ethoxypropyl)-2-(5-methylpyrimidin-2-yl)sulfanylpropan-1-amine
CID 62581950
N-(3-ethoxypropyl)-2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]propan-1-amine
CID 106925841
2-(4-methylpyrimidin-2-yl)sulfanyl-N-prop-2-ynylpropan-1-amine
CID 62581527
2-ethoxy-N-[2-(4-methylpyrimidin-2-yl)sulfanylethyl]ethanamine
CID 62580093
N-[2-(4-methylpyrimidin-2-yl)sulfanylpropyl]aniline
CID 62580992
N-[2-(4-methylpyrimidin-2-yl)sulfanylpropyl]cyclohexanamine
CID 62581167
N-(3-ethoxypropyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propan-1-amine
CID 62578490
2-(4-methylpyrimidin-2-yl)sulfanylpropan-1-amine
CID 62269446
N-(3-ethoxypropyl)-2-[(2-methylphenyl)methylsulfanyl]propan-1-amine
CID 62770036
N-(3-ethoxypropyl)-2-(1-methylpyrazol-4-yl)sulfanylpropan-1-amine
CID 55091951
N-(3-ethoxypropyl)-2-(4-methylsulfonylphenyl)sulfanylpropan-1-amine
CID 63238897
2-[(2-chlorophenyl)methylsulfanyl]-N-(3-ethoxypropyl)propan-1-amine
CID 103289869

Frequently Asked Questions

What is the IUPAC name of N-(3-ethoxypropyl)-2-(4-methylpyrimidin-2-yl)sulfanylpropan-1-amine?
The IUPAC name of N-(3-ethoxypropyl)-2-(4-methylpyrimidin-2-yl)sulfanylpropan-1-amine (CID 55092498) is N-(3-ethoxypropyl)-2-(4-methylpyrimidin-2-yl)sulfanylpropan-1-amine.
What is the SMILES notation for N-(3-ethoxypropyl)-2-(4-methylpyrimidin-2-yl)sulfanylpropan-1-amine?
The canonical SMILES for N-(3-ethoxypropyl)-2-(4-methylpyrimidin-2-yl)sulfanylpropan-1-amine is CCOCCCNCC(C)Sc1nccc(C)n1.
What is the InChIKey of N-(3-ethoxypropyl)-2-(4-methylpyrimidin-2-yl)sulfanylpropan-1-amine?
The InChIKey is DTZOWRLCGDJIFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3OS/c1-4-17-9-5-7-14-10-12(3)18-13-15-8-6-11(2)16-13/h6,8,12,14H,4-5,7,9-10H2,1-3H3.
What are the key properties of N-(3-ethoxypropyl)-2-(4-methylpyrimidin-2-yl)sulfanylpropan-1-amine?
N-(3-ethoxypropyl)-2-(4-methylpyrimidin-2-yl)sulfanylpropan-1-amine has a molecular weight of 269.41 g/mol, XLogP of 2.28, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethoxypropyl)-2-(4-methylpyrimidin-2-yl)sulfanylpropan-1-amine is sourced from PubChem (CID 55092498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).