[2-[3-(1-methylpyrazol-4-yl)sulfanylpropoxy]phenyl]methanamine

C14H19N3OS — CID 61385307

IUPAC[2-[3-(1-methylpyrazol-4-yl)sulfanylpropoxy]phenyl]methanamine
SMILESCn1cc(SCCCOc2ccccc2CN)cn1
InChIInChI=1S/C14H19N3OS/c1-17-11-13(10-16-17)19-8-4-7-18-14-6-3-2-5-12(14)9-15/h2-3,5-6,10-11H,4,7-9,15H2,1H3
InChIKeyGJXZDANFOYJOIH-UHFFFAOYSA-N
MW277.39 g/mol
LogP2.44
Rot. Bonds7

About [2-[3-(1-methylpyrazol-4-yl)sulfanylpropoxy]phenyl]methanamine

[2-[3-(1-methylpyrazol-4-yl)sulfanylpropoxy]phenyl]methanamine (PubChem CID 61385307) has the molecular formula C14H19N3OS and a molecular weight of 277.39 g/mol. Its IUPAC name is [2-[3-(1-methylpyrazol-4-yl)sulfanylpropoxy]phenyl]methanamine.

Molecular Properties

Compound Name[2-[3-(1-methylpyrazol-4-yl)sulfanylpropoxy]phenyl]methanamine
PubChem CID61385307
Molecular FormulaC14H19N3OS
Molecular Weight277.39 g/mol
Exact Mass277.12
IUPAC Name[2-[3-(1-methylpyrazol-4-yl)sulfanylpropoxy]phenyl]methanamine
SMILESCn1cc(SCCCOc2ccccc2CN)cn1
InChIInChI=1S/C14H19N3OS/c1-17-11-13(10-16-17)19-8-4-7-18-14-6-3-2-5-12(14)9-15/h2-3,5-6,10-11H,4,7-9,15H2,1H3
InChIKeyGJXZDANFOYJOIH-UHFFFAOYSA-N
XLogP2.44
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 52.44
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

[2-[3-(3-methylphenyl)sulfanylpropoxy]phenyl]methanamine
CID 61243254
2-[2-(1-methylpyrazol-4-yl)sulfanylethoxy]benzoic acid
CID 61384856
[2-(3-ethylsulfanylpropoxy)phenyl]methanamine
CID 43530019
[2-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propoxy]phenyl]methanamine
CID 60877518
[2-[3-(1,3-thiazol-2-ylsulfanyl)propoxy]phenyl]methanamine
CID 61220655
[2-[3-(2-methoxyethylsulfanyl)propoxy]phenyl]methanamine
CID 43529834
N-[3-(1-methylpyrazol-4-yl)sulfanylpropyl]aniline
CID 62582126
[2-[3-(3-methylbutan-2-ylsulfanyl)propoxy]phenyl]methanamine
CID 107752271
[2-[3-(3,4,5-trimethylpyrazol-1-yl)propoxy]phenyl]methanamine
CID 61225953
1-(2-ethoxyphenyl)-2-(1-methylpyrazol-4-yl)sulfanylethanamine
CID 64628170
4-(1-methylpyrazol-4-yl)sulfanylbutanimidamide
CID 61385146
2-methyl-3-[(1-methylpyrazol-4-yl)sulfanylmethyl]aniline
CID 61384653

Frequently Asked Questions

What is the IUPAC name of [2-[3-(1-methylpyrazol-4-yl)sulfanylpropoxy]phenyl]methanamine?
The IUPAC name of [2-[3-(1-methylpyrazol-4-yl)sulfanylpropoxy]phenyl]methanamine (CID 61385307) is [2-[3-(1-methylpyrazol-4-yl)sulfanylpropoxy]phenyl]methanamine.
What is the SMILES notation for [2-[3-(1-methylpyrazol-4-yl)sulfanylpropoxy]phenyl]methanamine?
The canonical SMILES for [2-[3-(1-methylpyrazol-4-yl)sulfanylpropoxy]phenyl]methanamine is Cn1cc(SCCCOc2ccccc2CN)cn1.
What is the InChIKey of [2-[3-(1-methylpyrazol-4-yl)sulfanylpropoxy]phenyl]methanamine?
The InChIKey is GJXZDANFOYJOIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3OS/c1-17-11-13(10-16-17)19-8-4-7-18-14-6-3-2-5-12(14)9-15/h2-3,5-6,10-11H,4,7-9,15H2,1H3.
What are the key properties of [2-[3-(1-methylpyrazol-4-yl)sulfanylpropoxy]phenyl]methanamine?
[2-[3-(1-methylpyrazol-4-yl)sulfanylpropoxy]phenyl]methanamine has a molecular weight of 277.39 g/mol, XLogP of 2.44, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(1-methylpyrazol-4-yl)sulfanylpropoxy]phenyl]methanamine is sourced from PubChem (CID 61385307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).