3-[5-methyl-2-(pyridin-4-ylmethoxy)phenyl]prop-2-yn-1-amine

C16H16N2O — CID 54923523

IUPAC3-[5-methyl-2-(pyridin-4-ylmethoxy)phenyl]prop-2-yn-1-amine
SMILESCc1ccc(OCc2ccncc2)c(C#CCN)c1
InChIInChI=1S/C16H16N2O/c1-13-4-5-16(15(11-13)3-2-8-17)19-12-14-6-9-18-10-7-14/h4-7,9-11H,8,12,17H2,1H3
InChIKeyBPZMVHBBYJFHCA-UHFFFAOYSA-N
MW252.32 g/mol
LogP2.28
Rot. Bonds3

About 3-[5-methyl-2-(pyridin-4-ylmethoxy)phenyl]prop-2-yn-1-amine

3-[5-methyl-2-(pyridin-4-ylmethoxy)phenyl]prop-2-yn-1-amine (PubChem CID 54923523) has the molecular formula C16H16N2O and a molecular weight of 252.32 g/mol. Its IUPAC name is 3-[5-methyl-2-(pyridin-4-ylmethoxy)phenyl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[5-methyl-2-(pyridin-4-ylmethoxy)phenyl]prop-2-yn-1-amine
PubChem CID54923523
Molecular FormulaC16H16N2O
Molecular Weight252.32 g/mol
Exact Mass252.13
IUPAC Name3-[5-methyl-2-(pyridin-4-ylmethoxy)phenyl]prop-2-yn-1-amine
SMILESCc1ccc(OCc2ccncc2)c(C#CCN)c1
InChIInChI=1S/C16H16N2O/c1-13-4-5-16(15(11-13)3-2-8-17)19-12-14-6-9-18-10-7-14/h4-7,9-11H,8,12,17H2,1H3
InChIKeyBPZMVHBBYJFHCA-UHFFFAOYSA-N
XLogP2.28
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[5-methyl-2-[(4-methylphenyl)methoxy]phenyl]prop-2-yn-1-amine
CID 60801508
3-[5-fluoro-2-(pyridin-4-ylmethoxy)phenyl]prop-2-yn-1-amine
CID 60801675
3-[2-[(4-fluorophenyl)methoxy]-5-methylphenyl]prop-2-yn-1-amine
CID 60801205
3-[5-methyl-2-(2-methylpropoxy)phenyl]prop-2-yn-1-amine
CID 60801034
3-[5-methyl-2-[(1-methyltriazol-4-yl)methoxy]phenyl]prop-2-yn-1-amine
CID 107051748
3-[2-(2,2-difluoroethoxy)-5-methylphenyl]prop-2-yn-1-amine
CID 60921910
3-[2-[(5-chloro-2-fluorophenyl)methoxy]-5-methylphenyl]prop-2-yn-1-amine
CID 103049253
3-(2-heptoxy-5-methylphenyl)prop-2-yn-1-amine
CID 60801193
2-(4-chlorobut-1-ynyl)-4-methyl-1-[(4-methylphenyl)methoxy]benzene
CID 60800112
4-[(2-chloro-4-methylphenoxy)methyl]pyridine
CID 59391367
3-[2-[(5-methyl-3-pyridinyl)methoxy]phenyl]prop-2-yn-1-amine
CID 102878125
3-[[2-(3-chloroprop-1-ynyl)-4-methylphenoxy]methyl]-5-methylpyridine
CID 102878103

Frequently Asked Questions

What is the IUPAC name of 3-[5-methyl-2-(pyridin-4-ylmethoxy)phenyl]prop-2-yn-1-amine?
The IUPAC name of 3-[5-methyl-2-(pyridin-4-ylmethoxy)phenyl]prop-2-yn-1-amine (CID 54923523) is 3-[5-methyl-2-(pyridin-4-ylmethoxy)phenyl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[5-methyl-2-(pyridin-4-ylmethoxy)phenyl]prop-2-yn-1-amine?
The canonical SMILES for 3-[5-methyl-2-(pyridin-4-ylmethoxy)phenyl]prop-2-yn-1-amine is Cc1ccc(OCc2ccncc2)c(C#CCN)c1.
What is the InChIKey of 3-[5-methyl-2-(pyridin-4-ylmethoxy)phenyl]prop-2-yn-1-amine?
The InChIKey is BPZMVHBBYJFHCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O/c1-13-4-5-16(15(11-13)3-2-8-17)19-12-14-6-9-18-10-7-14/h4-7,9-11H,8,12,17H2,1H3.
What are the key properties of 3-[5-methyl-2-(pyridin-4-ylmethoxy)phenyl]prop-2-yn-1-amine?
3-[5-methyl-2-(pyridin-4-ylmethoxy)phenyl]prop-2-yn-1-amine has a molecular weight of 252.32 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-methyl-2-(pyridin-4-ylmethoxy)phenyl]prop-2-yn-1-amine is sourced from PubChem (CID 54923523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).