[2-[3-(3,4,5-trimethylpyrazol-1-yl)propoxy]phenyl]methanamine

C16H23N3O — CID 61225953

IUPAC[2-[3-(3,4,5-trimethylpyrazol-1-yl)propoxy]phenyl]methanamine
SMILESCc1nn(CCCOc2ccccc2CN)c(C)c1C
InChIInChI=1S/C16H23N3O/c1-12-13(2)18-19(14(12)3)9-6-10-20-16-8-5-4-7-15(16)11-17/h4-5,7-8H,6,9-11,17H2,1-3H3
InChIKeyTYVSVJDXLXZBAD-UHFFFAOYSA-N
MW273.38 g/mol
LogP2.74
Rot. Bonds6

About [2-[3-(3,4,5-trimethylpyrazol-1-yl)propoxy]phenyl]methanamine

[2-[3-(3,4,5-trimethylpyrazol-1-yl)propoxy]phenyl]methanamine (PubChem CID 61225953) has the molecular formula C16H23N3O and a molecular weight of 273.38 g/mol. Its IUPAC name is [2-[3-(3,4,5-trimethylpyrazol-1-yl)propoxy]phenyl]methanamine.

Molecular Properties

Compound Name[2-[3-(3,4,5-trimethylpyrazol-1-yl)propoxy]phenyl]methanamine
PubChem CID61225953
Molecular FormulaC16H23N3O
Molecular Weight273.38 g/mol
Exact Mass273.18
IUPAC Name[2-[3-(3,4,5-trimethylpyrazol-1-yl)propoxy]phenyl]methanamine
SMILESCc1nn(CCCOc2ccccc2CN)c(C)c1C
InChIInChI=1S/C16H23N3O/c1-12-13(2)18-19(14(12)3)9-6-10-20-16-8-5-4-7-15(16)11-17/h4-5,7-8H,6,9-11,17H2,1-3H3
InChIKeyTYVSVJDXLXZBAD-UHFFFAOYSA-N
XLogP2.74
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 52.74
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

2-[3-(3,4,5-trimethylpyrazol-1-yl)propoxy]benzoic acid
CID 63072882
[2-[3-(3,5-diethylpyrazol-1-yl)propoxy]phenyl]methanamine
CID 82696077
3-[3-[2-(aminomethyl)phenoxy]propyl]-1-methylimidazolidine-2,4-dione
CID 43253918
[2-(3-ethylsulfanylpropoxy)phenyl]methanamine
CID 43530019
[2-[3-(1-methylpyrazol-4-yl)sulfanylpropoxy]phenyl]methanamine
CID 61385307
[2-[2-(2,3,6-trimethylphenoxy)ethoxy]phenyl]methanamine
CID 20989180
2-[2-(aminomethyl)phenoxy]-N,N-diethylethanamine
CID 16787209
[2-[3-(2-methoxyethylsulfanyl)propoxy]phenyl]methanamine
CID 43529834
[2-[3-(2-methylpyrrolidin-1-yl)propoxy]phenyl]methanamine
CID 54882055
1-[2-[2-(aminomethyl)phenoxy]ethyl]-5-methylpyrimidin-2-one
CID 63206169
3-[3-[2-(aminomethyl)phenoxy]propyl]-5,5-dimethylimidazolidine-2,4-dione
CID 43253870
[2-[3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)propoxy]phenyl]methanamine
CID 82752031

Frequently Asked Questions

What is the IUPAC name of [2-[3-(3,4,5-trimethylpyrazol-1-yl)propoxy]phenyl]methanamine?
The IUPAC name of [2-[3-(3,4,5-trimethylpyrazol-1-yl)propoxy]phenyl]methanamine (CID 61225953) is [2-[3-(3,4,5-trimethylpyrazol-1-yl)propoxy]phenyl]methanamine.
What is the SMILES notation for [2-[3-(3,4,5-trimethylpyrazol-1-yl)propoxy]phenyl]methanamine?
The canonical SMILES for [2-[3-(3,4,5-trimethylpyrazol-1-yl)propoxy]phenyl]methanamine is Cc1nn(CCCOc2ccccc2CN)c(C)c1C.
What is the InChIKey of [2-[3-(3,4,5-trimethylpyrazol-1-yl)propoxy]phenyl]methanamine?
The InChIKey is TYVSVJDXLXZBAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O/c1-12-13(2)18-19(14(12)3)9-6-10-20-16-8-5-4-7-15(16)11-17/h4-5,7-8H,6,9-11,17H2,1-3H3.
What are the key properties of [2-[3-(3,4,5-trimethylpyrazol-1-yl)propoxy]phenyl]methanamine?
[2-[3-(3,4,5-trimethylpyrazol-1-yl)propoxy]phenyl]methanamine has a molecular weight of 273.38 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(3,4,5-trimethylpyrazol-1-yl)propoxy]phenyl]methanamine is sourced from PubChem (CID 61225953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).