N-[(2,3-dimethoxyphenyl)methyl]-N-[(1-methylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine

C19H27N3O3 — CID 46954450

IUPACN-[(2,3-dimethoxyphenyl)methyl]-N-[(1-methylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine
SMILESCOc1cccc(CN(Cc2cnn(C)c2)CC2CCCO2)c1OC
InChIInChI=1S/C19H27N3O3/c1-21-11-15(10-20-21)12-22(14-17-7-5-9-25-17)13-16-6-4-8-18(23-2)19(16)24-3/h4,6,8,10-11,17H,5,7,9,12-14H2,1-3H3
InChIKeyJDMMFGHXXLZGNU-UHFFFAOYSA-N
MW345.44 g/mol
LogP2.62
Rot. Bonds8

About N-[(2,3-dimethoxyphenyl)methyl]-N-[(1-methylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine

N-[(2,3-dimethoxyphenyl)methyl]-N-[(1-methylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine (PubChem CID 46954450) has the molecular formula C19H27N3O3 and a molecular weight of 345.44 g/mol. Its IUPAC name is N-[(2,3-dimethoxyphenyl)methyl]-N-[(1-methylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine.

Molecular Properties

Compound NameN-[(2,3-dimethoxyphenyl)methyl]-N-[(1-methylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine
PubChem CID46954450
Molecular FormulaC19H27N3O3
Molecular Weight345.44 g/mol
Exact Mass345.21
IUPAC NameN-[(2,3-dimethoxyphenyl)methyl]-N-[(1-methylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine
SMILESCOc1cccc(CN(Cc2cnn(C)c2)CC2CCCO2)c1OC
InChIInChI=1S/C19H27N3O3/c1-21-11-15(10-20-21)12-22(14-17-7-5-9-25-17)13-16-6-4-8-18(23-2)19(16)24-3/h4,6,8,10-11,17H,5,7,9,12-14H2,1-3H3
InChIKeyJDMMFGHXXLZGNU-UHFFFAOYSA-N
XLogP2.62
TPSA48.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2,3-dimethoxyphenyl)methyl]-N-[(2-ethylpyrimidin-5-yl)methyl]-1-(oxolan-2-yl)methanamine
CID 43818394
N-[(2,3-dimethoxyphenyl)methyl]-N-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine
CID 43818389
N-[(2,3-dimethoxyphenyl)methyl]-N-[(1-ethenyl-3-methylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine
CID 43818392
N-[(2,3-dimethoxyphenyl)methyl]-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-[(2R)-oxolan-2-yl]methanamine
CID 92589582
N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]methanamine
CID 43818449
N-[(4-fluorophenyl)methyl]-1-(oxolan-2-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]methanamine
CID 43818433
N-[(2-methoxyphenyl)methyl]-1-[(2S)-oxolan-2-yl]-N-(pyridin-3-ylmethyl)methanamine
CID 51493246
N-[(2-methoxyphenyl)methyl]-N-[(3-methylphenyl)methyl]-1-(oxolan-2-yl)methanamine
CID 60500846
N-[(2,5-difluorophenyl)methyl]-1-(oxolan-2-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]methanamine
CID 43818450
N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-[(3-methoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine
CID 43818496
N-[(4-fluorophenyl)methyl]-1-(oxolan-2-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]methanamine
CID 43818512
N-benzyl-N-[(1-methylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 171672090

Frequently Asked Questions

What is the IUPAC name of N-[(2,3-dimethoxyphenyl)methyl]-N-[(1-methylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine?
The IUPAC name of N-[(2,3-dimethoxyphenyl)methyl]-N-[(1-methylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine (CID 46954450) is N-[(2,3-dimethoxyphenyl)methyl]-N-[(1-methylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine.
What is the SMILES notation for N-[(2,3-dimethoxyphenyl)methyl]-N-[(1-methylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine?
The canonical SMILES for N-[(2,3-dimethoxyphenyl)methyl]-N-[(1-methylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine is COc1cccc(CN(Cc2cnn(C)c2)CC2CCCO2)c1OC.
What is the InChIKey of N-[(2,3-dimethoxyphenyl)methyl]-N-[(1-methylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine?
The InChIKey is JDMMFGHXXLZGNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O3/c1-21-11-15(10-20-21)12-22(14-17-7-5-9-25-17)13-16-6-4-8-18(23-2)19(16)24-3/h4,6,8,10-11,17H,5,7,9,12-14H2,1-3H3.
What are the key properties of N-[(2,3-dimethoxyphenyl)methyl]-N-[(1-methylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine?
N-[(2,3-dimethoxyphenyl)methyl]-N-[(1-methylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine has a molecular weight of 345.44 g/mol, XLogP of 2.62, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,3-dimethoxyphenyl)methyl]-N-[(1-methylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)methanamine is sourced from PubChem (CID 46954450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).