2-[2-[(3,4-dimethylphenoxy)methyl]-6-methylpyrimidin-4-yl]ethanamine;hydrochloride

C16H22ClN3O — CID 82022824

IUPAC2-[2-[(3,4-dimethylphenoxy)methyl]-6-methylpyrimidin-4-yl]ethanamine;hydrochloride
SMILESCc1cc(CCN)nc(COc2ccc(C)c(C)c2)n1.Cl
InChIInChI=1S/C16H21N3O.ClH/c1-11-4-5-15(8-12(11)2)20-10-16-18-13(3)9-14(19-16)6-7-17;/h4-5,8-9H,6-7,10,17H2,1-3H3;1H
InChIKeyJMBMDHIPARTJGG-UHFFFAOYSA-N
MW307.83 g/mol
LogP2.90
Rot. Bonds5

About 2-[2-[(3,4-dimethylphenoxy)methyl]-6-methylpyrimidin-4-yl]ethanamine;hydrochloride

2-[2-[(3,4-dimethylphenoxy)methyl]-6-methylpyrimidin-4-yl]ethanamine;hydrochloride (PubChem CID 82022824) has the molecular formula C16H22ClN3O and a molecular weight of 307.83 g/mol. Its IUPAC name is 2-[2-[(3,4-dimethylphenoxy)methyl]-6-methylpyrimidin-4-yl]ethanamine;hydrochloride.

Molecular Properties

Compound Name2-[2-[(3,4-dimethylphenoxy)methyl]-6-methylpyrimidin-4-yl]ethanamine;hydrochloride
PubChem CID82022824
Molecular FormulaC16H22ClN3O
Molecular Weight307.83 g/mol
Exact Mass307.15
IUPAC Name2-[2-[(3,4-dimethylphenoxy)methyl]-6-methylpyrimidin-4-yl]ethanamine;hydrochloride
SMILESCc1cc(CCN)nc(COc2ccc(C)c(C)c2)n1.Cl
InChIInChI=1S/C16H21N3O.ClH/c1-11-4-5-15(8-12(11)2)20-10-16-18-13(3)9-14(19-16)6-7-17;/h4-5,8-9H,6-7,10,17H2,1-3H3;1H
InChIKeyJMBMDHIPARTJGG-UHFFFAOYSA-N
XLogP2.90
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.83
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3,4-dimethylphenoxy)methyl]-6-methylpyrimidin-4-yl]ethanamine;hydrochloride?
The IUPAC name of 2-[2-[(3,4-dimethylphenoxy)methyl]-6-methylpyrimidin-4-yl]ethanamine;hydrochloride (CID 82022824) is 2-[2-[(3,4-dimethylphenoxy)methyl]-6-methylpyrimidin-4-yl]ethanamine;hydrochloride.
What is the SMILES notation for 2-[2-[(3,4-dimethylphenoxy)methyl]-6-methylpyrimidin-4-yl]ethanamine;hydrochloride?
The canonical SMILES for 2-[2-[(3,4-dimethylphenoxy)methyl]-6-methylpyrimidin-4-yl]ethanamine;hydrochloride is Cc1cc(CCN)nc(COc2ccc(C)c(C)c2)n1.Cl.
What is the InChIKey of 2-[2-[(3,4-dimethylphenoxy)methyl]-6-methylpyrimidin-4-yl]ethanamine;hydrochloride?
The InChIKey is JMBMDHIPARTJGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O.ClH/c1-11-4-5-15(8-12(11)2)20-10-16-18-13(3)9-14(19-16)6-7-17;/h4-5,8-9H,6-7,10,17H2,1-3H3;1H.
What are the key properties of 2-[2-[(3,4-dimethylphenoxy)methyl]-6-methylpyrimidin-4-yl]ethanamine;hydrochloride?
2-[2-[(3,4-dimethylphenoxy)methyl]-6-methylpyrimidin-4-yl]ethanamine;hydrochloride has a molecular weight of 307.83 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3,4-dimethylphenoxy)methyl]-6-methylpyrimidin-4-yl]ethanamine;hydrochloride is sourced from PubChem (CID 82022824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).