N-[(3,5-dimethoxyphenyl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine

C15H21N3O2 — CID 104626842

IUPACN-[(3,5-dimethoxyphenyl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine
SMILESCOc1cc(CNCCc2ccn(C)n2)cc(OC)c1
InChIInChI=1S/C15H21N3O2/c1-18-7-5-13(17-18)4-6-16-11-12-8-14(19-2)10-15(9-12)20-3/h5,7-10,16H,4,6,11H2,1-3H3
InChIKeyHLHJCGORNVUPSO-UHFFFAOYSA-N
MW275.35 g/mol
LogP1.77
Rot. Bonds7

About N-[(3,5-dimethoxyphenyl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine

N-[(3,5-dimethoxyphenyl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine (PubChem CID 104626842) has the molecular formula C15H21N3O2 and a molecular weight of 275.35 g/mol. Its IUPAC name is N-[(3,5-dimethoxyphenyl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine.

Molecular Properties

Compound NameN-[(3,5-dimethoxyphenyl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine
PubChem CID104626842
Molecular FormulaC15H21N3O2
Molecular Weight275.35 g/mol
Exact Mass275.16
IUPAC NameN-[(3,5-dimethoxyphenyl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine
SMILESCOc1cc(CNCCc2ccn(C)n2)cc(OC)c1
InChIInChI=1S/C15H21N3O2/c1-18-7-5-13(17-18)4-6-16-11-12-8-14(19-2)10-15(9-12)20-3/h5,7-10,16H,4,6,11H2,1-3H3
InChIKeyHLHJCGORNVUPSO-UHFFFAOYSA-N
XLogP1.77
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-methylphenyl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine
CID 104626931
2-(1-methylpyrazol-3-yl)-N-[(4-propan-2-yloxyphenyl)methyl]ethanamine
CID 104626899
N-(furan-3-ylmethyl)-2-(1-methylpyrazol-3-yl)ethanamine
CID 104626797
N-[(3-fluoro-4-methylphenyl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine
CID 104626984
1-(4-methoxyphenyl)-N-[(1-methylpyrazol-3-yl)methyl]methanamine
CID 19618961
N-[(3,5-dibromo-2-methoxyphenyl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine
CID 104626755
2-(1-methylpyrazol-3-yl)-N-[(2,4,5-trimethylphenyl)methyl]ethanamine
CID 104627051
2,2-dimethoxy-N-[2-(1-methylpyrazol-3-yl)ethyl]ethanamine
CID 106104206
4-chloro-2-methoxy-6-[[2-(1-methylpyrazol-3-yl)ethylamino]methyl]phenol
CID 104651121
2-(1-methylpyrazol-3-yl)-N-[(1-methyltriazol-4-yl)methyl]ethanamine
CID 104626854
4-methoxy-N-[2-(1-methylpyrazol-3-yl)ethyl]butan-1-amine
CID 106104646
N-[(2-chlorophenyl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine
CID 113434541

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dimethoxyphenyl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine?
The IUPAC name of N-[(3,5-dimethoxyphenyl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine (CID 104626842) is N-[(3,5-dimethoxyphenyl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine.
What is the SMILES notation for N-[(3,5-dimethoxyphenyl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine?
The canonical SMILES for N-[(3,5-dimethoxyphenyl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine is COc1cc(CNCCc2ccn(C)n2)cc(OC)c1.
What is the InChIKey of N-[(3,5-dimethoxyphenyl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine?
The InChIKey is HLHJCGORNVUPSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2/c1-18-7-5-13(17-18)4-6-16-11-12-8-14(19-2)10-15(9-12)20-3/h5,7-10,16H,4,6,11H2,1-3H3.
What are the key properties of N-[(3,5-dimethoxyphenyl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine?
N-[(3,5-dimethoxyphenyl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine has a molecular weight of 275.35 g/mol, XLogP of 1.77, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dimethoxyphenyl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine is sourced from PubChem (CID 104626842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).