[3-[(3,4-dimethylphenoxy)methyl]-5-methyl-1H-pyrazol-4-yl]methanamine

C14H19N3O — CID 54850784

IUPAC[3-[(3,4-dimethylphenoxy)methyl]-5-methyl-1H-pyrazol-4-yl]methanamine
SMILESCc1ccc(OCc2n[nH]c(C)c2CN)cc1C
InChIInChI=1S/C14H19N3O/c1-9-4-5-12(6-10(9)2)18-8-14-13(7-15)11(3)16-17-14/h4-6H,7-8,15H2,1-3H3,(H,16,17)
InChIKeyIGWVYYIBHHBIGS-UHFFFAOYSA-N
MW245.33 g/mol
LogP2.37
Rot. Bonds4

About [3-[(3,4-dimethylphenoxy)methyl]-5-methyl-1H-pyrazol-4-yl]methanamine

[3-[(3,4-dimethylphenoxy)methyl]-5-methyl-1H-pyrazol-4-yl]methanamine (PubChem CID 54850784) has the molecular formula C14H19N3O and a molecular weight of 245.33 g/mol. Its IUPAC name is [3-[(3,4-dimethylphenoxy)methyl]-5-methyl-1H-pyrazol-4-yl]methanamine.

Molecular Properties

Compound Name[3-[(3,4-dimethylphenoxy)methyl]-5-methyl-1H-pyrazol-4-yl]methanamine
PubChem CID54850784
Molecular FormulaC14H19N3O
Molecular Weight245.33 g/mol
Exact Mass245.15
IUPAC Name[3-[(3,4-dimethylphenoxy)methyl]-5-methyl-1H-pyrazol-4-yl]methanamine
SMILESCc1ccc(OCc2n[nH]c(C)c2CN)cc1C
InChIInChI=1S/C14H19N3O/c1-9-4-5-12(6-10(9)2)18-8-14-13(7-15)11(3)16-17-14/h4-6H,7-8,15H2,1-3H3,(H,16,17)
InChIKeyIGWVYYIBHHBIGS-UHFFFAOYSA-N
XLogP2.37
TPSA63.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[3-[(2-methoxyphenoxy)methyl]-5-methyl-1H-pyrazol-4-yl]methanamine
CID 54850918
[3-[(3,4-dimethylphenoxy)methyl]phenyl]methanamine
CID 16784243
5-[(3,4-dimethylphenoxy)methyl]-2H-tetrazole
CID 82076912
[5-methyl-3-[(4-propan-2-ylphenoxy)methyl]-1H-pyrazol-4-yl]methanol
CID 54850645
2-[2-[(3,4-dimethylphenoxy)methyl]-6-methylpyrimidin-4-yl]ethanamine;hydrochloride
CID 82022824
2-[4-[(3,4-dimethylphenoxy)methyl]phenyl]ethanamine
CID 105350576
4-[2-(3,4-dimethylphenoxy)ethoxy]-1,2-dimethylbenzene
CID 2195047
4-[(3,4-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxylic acid
CID 71651871
4-[(3,4-dimethylphenoxy)methyl]-1,3-dimethylpyrazol-5-amine
CID 62194237
[4-[(3,4-dimethylphenoxy)methyl]-2-methoxyphenyl]methanamine
CID 106786175
[2-[(3,4-dimethylphenoxy)methyl]-4-pyridinyl]hydrazine
CID 79260213
1,3-dichloro-2-[(3,4-dimethylphenoxy)methyl]benzene
CID 925878

Frequently Asked Questions

What is the IUPAC name of [3-[(3,4-dimethylphenoxy)methyl]-5-methyl-1H-pyrazol-4-yl]methanamine?
The IUPAC name of [3-[(3,4-dimethylphenoxy)methyl]-5-methyl-1H-pyrazol-4-yl]methanamine (CID 54850784) is [3-[(3,4-dimethylphenoxy)methyl]-5-methyl-1H-pyrazol-4-yl]methanamine.
What is the SMILES notation for [3-[(3,4-dimethylphenoxy)methyl]-5-methyl-1H-pyrazol-4-yl]methanamine?
The canonical SMILES for [3-[(3,4-dimethylphenoxy)methyl]-5-methyl-1H-pyrazol-4-yl]methanamine is Cc1ccc(OCc2n[nH]c(C)c2CN)cc1C.
What is the InChIKey of [3-[(3,4-dimethylphenoxy)methyl]-5-methyl-1H-pyrazol-4-yl]methanamine?
The InChIKey is IGWVYYIBHHBIGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O/c1-9-4-5-12(6-10(9)2)18-8-14-13(7-15)11(3)16-17-14/h4-6H,7-8,15H2,1-3H3,(H,16,17).
What are the key properties of [3-[(3,4-dimethylphenoxy)methyl]-5-methyl-1H-pyrazol-4-yl]methanamine?
[3-[(3,4-dimethylphenoxy)methyl]-5-methyl-1H-pyrazol-4-yl]methanamine has a molecular weight of 245.33 g/mol, XLogP of 2.37, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3,4-dimethylphenoxy)methyl]-5-methyl-1H-pyrazol-4-yl]methanamine is sourced from PubChem (CID 54850784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).