1-(3,4-dimethoxyphenyl)-N-[(1-methylpyrazol-3-yl)methyl]propan-2-amine

C16H23N3O2 — CID 78947948

IUPAC1-(3,4-dimethoxyphenyl)-N-[(1-methylpyrazol-3-yl)methyl]propan-2-amine
SMILESCOc1ccc(CC(C)NCc2ccn(C)n2)cc1OC
InChIInChI=1S/C16H23N3O2/c1-12(17-11-14-7-8-19(2)18-14)9-13-5-6-15(20-3)16(10-13)21-4/h5-8,10,12,17H,9,11H2,1-4H3
InChIKeyVRBXLEINSGJSKX-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.16
Rot. Bonds7

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

1-(3,4-dimethoxyphenyl)-N-[(1-methylpyrazol-3-yl)methyl]propan-2-amine (PubChem CID 78947948) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-N-[(1-methylpyrazol-3-yl)methyl]propan-2-amine.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-N-[(1-methylpyrazol-3-yl)methyl]propan-2-amine
PubChem CID78947948
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name1-(3,4-dimethoxyphenyl)-N-[(1-methylpyrazol-3-yl)methyl]propan-2-amine
SMILESCOc1ccc(CC(C)NCc2ccn(C)n2)cc1OC
InChIInChI=1S/C16H23N3O2/c1-12(17-11-14-7-8-19(2)18-14)9-13-5-6-15(20-3)16(10-13)21-4/h5-8,10,12,17H,9,11H2,1-4H3
InChIKeyVRBXLEINSGJSKX-UHFFFAOYSA-N
XLogP2.16
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-chlorophenyl)-N-[(1-methylpyrazol-3-yl)methyl]propan-2-amine
CID 113230700
1-(3,4-dimethoxyphenyl)-N-[(1-methylpyrazol-4-yl)methyl]propan-2-amine
CID 61350604
1-(3,4-dimethoxyphenyl)-N-[(1-methylpyrazol-3-yl)methyl]propan-1-amine
CID 82872955
1-[3-methoxy-4-(2-methylpropoxy)phenyl]-N-[(1-methylpyrazol-3-yl)methyl]methanamine
CID 19623019
1-(3,4-dimethoxyphenyl)-N-propylpropan-2-amine
CID 43200450
1-bromo-N-[(1-methylpyrazol-3-yl)methyl]propan-2-amine
CID 107859736
2-methoxy-5-[[(1-methylpyrazol-3-yl)methylamino]methyl]benzonitrile
CID 115320187
1-(3,4-dimethoxyphenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)propan-2-amine
CID 60978882
1-[1-(3,4-dimethoxyphenyl)propan-2-ylamino]propan-2-ol
CID 43499278
1-(3,4-dimethoxyphenyl)-N-prop-2-ynylpropan-2-amine
CID 43200513
1-(3,4-dimethoxyphenyl)-N-[2-(2-methylpropoxy)ethyl]propan-2-amine
CID 115713699
N-[2-(azepan-1-yl)ethyl]-1-(3,4-dimethoxyphenyl)propan-2-amine
CID 119164926

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-N-[(1-methylpyrazol-3-yl)methyl]propan-2-amine?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-N-[(1-methylpyrazol-3-yl)methyl]propan-2-amine (CID 78947948) is 1-(3,4-dimethoxyphenyl)-N-[(1-methylpyrazol-3-yl)methyl]propan-2-amine.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-N-[(1-methylpyrazol-3-yl)methyl]propan-2-amine?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-N-[(1-methylpyrazol-3-yl)methyl]propan-2-amine is COc1ccc(CC(C)NCc2ccn(C)n2)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-N-[(1-methylpyrazol-3-yl)methyl]propan-2-amine?
The InChIKey is VRBXLEINSGJSKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-12(17-11-14-7-8-19(2)18-14)9-13-5-6-15(20-3)16(10-13)21-4/h5-8,10,12,17H,9,11H2,1-4H3.
What are the key properties of 1-(3,4-dimethoxyphenyl)-N-[(1-methylpyrazol-3-yl)methyl]propan-2-amine?
1-(3,4-dimethoxyphenyl)-N-[(1-methylpyrazol-3-yl)methyl]propan-2-amine has a molecular weight of 289.38 g/mol, XLogP of 2.16, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-N-[(1-methylpyrazol-3-yl)methyl]propan-2-amine is sourced from PubChem (CID 78947948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).