3-[5-methoxy-2-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]prop-2-yn-1-amine

C16H19N3O2 — CID 103012969

IUPAC3-[5-methoxy-2-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]prop-2-yn-1-amine
SMILESCOc1ccc(OCCc2cnn(C)c2)c(C#CCN)c1
InChIInChI=1S/C16H19N3O2/c1-19-12-13(11-18-19)7-9-21-16-6-5-15(20-2)10-14(16)4-3-8-17/h5-6,10-12H,7-9,17H2,1-2H3
InChIKeyOROCHUMKGFZQRR-UHFFFAOYSA-N
MW285.35 g/mol
LogP1.36
Rot. Bonds5

About 3-[5-methoxy-2-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]prop-2-yn-1-amine

3-[5-methoxy-2-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]prop-2-yn-1-amine (PubChem CID 103012969) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is 3-[5-methoxy-2-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[5-methoxy-2-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]prop-2-yn-1-amine
PubChem CID103012969
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Name3-[5-methoxy-2-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]prop-2-yn-1-amine
SMILESCOc1ccc(OCCc2cnn(C)c2)c(C#CCN)c1
InChIInChI=1S/C16H19N3O2/c1-19-12-13(11-18-19)7-9-21-16-6-5-15(20-2)10-14(16)4-3-8-17/h5-6,10-12H,7-9,17H2,1-2H3
InChIKeyOROCHUMKGFZQRR-UHFFFAOYSA-N
XLogP1.36
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]prop-2-yn-1-amine
CID 103012935
3-[2-methyl-4-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]prop-2-yn-1-amine
CID 103012966
3-[5-methoxy-2-(2-pyridin-3-ylethoxy)phenyl]prop-2-yn-1-amine
CID 104707028
4-[[2-(3-chloroprop-1-ynyl)-4-methoxyphenoxy]methyl]-1-methylpyrazole
CID 104706824
3-[2-(2-fluoroethoxy)-5-methoxyphenyl]prop-2-yn-1-amine
CID 104706926
3-[5-methoxy-2-(2-piperidin-1-ylethoxy)phenyl]prop-2-yn-1-amine
CID 104706985
4-[2-[2-(4-chlorobut-1-ynyl)-4-methylphenoxy]ethyl]-1-methylpyrazole
CID 103012870
3-[5-methoxy-2-(pyridin-3-ylmethoxy)phenyl]prop-2-yn-1-amine
CID 104706976
4-[2-[4-(3-chloroprop-1-ynyl)-3-methylphenoxy]ethyl]-1-methylpyrazole
CID 103012916
3-[2-(cyclopentylmethoxy)-5-methoxyphenyl]prop-2-yn-1-amine
CID 104706862
(1R)-1-[3-methoxy-4-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]ethanamine
CID 102999803
4-[2-[4-(3-chloroprop-1-ynyl)-3-fluorophenoxy]ethyl]-1-methylpyrazole
CID 103012895

Frequently Asked Questions

What is the IUPAC name of 3-[5-methoxy-2-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]prop-2-yn-1-amine?
The IUPAC name of 3-[5-methoxy-2-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]prop-2-yn-1-amine (CID 103012969) is 3-[5-methoxy-2-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[5-methoxy-2-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]prop-2-yn-1-amine?
The canonical SMILES for 3-[5-methoxy-2-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]prop-2-yn-1-amine is COc1ccc(OCCc2cnn(C)c2)c(C#CCN)c1.
What is the InChIKey of 3-[5-methoxy-2-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]prop-2-yn-1-amine?
The InChIKey is OROCHUMKGFZQRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2/c1-19-12-13(11-18-19)7-9-21-16-6-5-15(20-2)10-14(16)4-3-8-17/h5-6,10-12H,7-9,17H2,1-2H3.
What are the key properties of 3-[5-methoxy-2-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]prop-2-yn-1-amine?
3-[5-methoxy-2-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]prop-2-yn-1-amine has a molecular weight of 285.35 g/mol, XLogP of 1.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-methoxy-2-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]prop-2-yn-1-amine is sourced from PubChem (CID 103012969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).