3-[2-methyl-4-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]prop-2-yn-1-amine

C16H19N3O — CID 103012966

IUPAC3-[2-methyl-4-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]prop-2-yn-1-amine
SMILESCc1cc(OCCc2cnn(C)c2)ccc1C#CCN
InChIInChI=1S/C16H19N3O/c1-13-10-16(6-5-15(13)4-3-8-17)20-9-7-14-11-18-19(2)12-14/h5-6,10-12H,7-9,17H2,1-2H3
InChIKeyBKMTYLOCKXNPRB-UHFFFAOYSA-N
MW269.35 g/mol
LogP1.66
Rot. Bonds4

About 3-[2-methyl-4-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]prop-2-yn-1-amine

3-[2-methyl-4-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]prop-2-yn-1-amine (PubChem CID 103012966) has the molecular formula C16H19N3O and a molecular weight of 269.35 g/mol. Its IUPAC name is 3-[2-methyl-4-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[2-methyl-4-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]prop-2-yn-1-amine
PubChem CID103012966
Molecular FormulaC16H19N3O
Molecular Weight269.35 g/mol
Exact Mass269.15
IUPAC Name3-[2-methyl-4-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]prop-2-yn-1-amine
SMILESCc1cc(OCCc2cnn(C)c2)ccc1C#CCN
InChIInChI=1S/C16H19N3O/c1-13-10-16(6-5-15(13)4-3-8-17)20-9-7-14-11-18-19(2)12-14/h5-6,10-12H,7-9,17H2,1-2H3
InChIKeyBKMTYLOCKXNPRB-UHFFFAOYSA-N
XLogP1.66
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.35
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[4-(3-chloroprop-1-ynyl)-3-methylphenoxy]ethyl]-1-methylpyrazole
CID 103012916
3-[5-methoxy-2-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]prop-2-yn-1-amine
CID 103012969
3-[2-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]prop-2-yn-1-amine
CID 103012935
4-[2-(4-fluoro-3-methylphenoxy)ethyl]-1-methylpyrazole
CID 103792119
4-[2-[4-(3-chloroprop-1-ynyl)-3-fluorophenoxy]ethyl]-1-methylpyrazole
CID 103012895
2-methyl-4-[2-(1-methylpyrazol-4-yl)ethoxy]benzoic acid
CID 107671163
3-[2-methyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]prop-2-yn-1-amine
CID 83134569
[2-bromo-5-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]methanamine
CID 102999884
3-(4-heptoxy-2-methylphenyl)prop-2-yn-1-amine
CID 83134647
4-[2-[4-(3-chloroprop-1-ynyl)phenoxy]ethyl]-1-methylpyrazole
CID 103012849
3-[2-methyl-4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]prop-2-yn-1-amine
CID 83135199
3,5-dimethyl-4-[2-(1-methylpyrazol-4-yl)ethoxy]aniline
CID 102999366

Frequently Asked Questions

What is the IUPAC name of 3-[2-methyl-4-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]prop-2-yn-1-amine?
The IUPAC name of 3-[2-methyl-4-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]prop-2-yn-1-amine (CID 103012966) is 3-[2-methyl-4-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[2-methyl-4-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]prop-2-yn-1-amine?
The canonical SMILES for 3-[2-methyl-4-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]prop-2-yn-1-amine is Cc1cc(OCCc2cnn(C)c2)ccc1C#CCN.
What is the InChIKey of 3-[2-methyl-4-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]prop-2-yn-1-amine?
The InChIKey is BKMTYLOCKXNPRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O/c1-13-10-16(6-5-15(13)4-3-8-17)20-9-7-14-11-18-19(2)12-14/h5-6,10-12H,7-9,17H2,1-2H3.
What are the key properties of 3-[2-methyl-4-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]prop-2-yn-1-amine?
3-[2-methyl-4-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]prop-2-yn-1-amine has a molecular weight of 269.35 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methyl-4-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]prop-2-yn-1-amine is sourced from PubChem (CID 103012966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).