1-[3,4-dimethoxy-5-(1,3,5-trimethylpyrazol-4-yl)phenyl]ethanamine

C16H23N3O2 — CID 82542007

IUPAC1-[3,4-dimethoxy-5-(1,3,5-trimethylpyrazol-4-yl)phenyl]ethanamine
SMILESCOc1cc(C(C)N)cc(-c2c(C)nn(C)c2C)c1OC
InChIInChI=1S/C16H23N3O2/c1-9(17)12-7-13(16(21-6)14(8-12)20-5)15-10(2)18-19(4)11(15)3/h7-9H,17H2,1-6H3
InChIKeyPHUKMASEIGXPEC-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.74
Rot. Bonds4

About 1-[3,4-dimethoxy-5-(1,3,5-trimethylpyrazol-4-yl)phenyl]ethanamine

1-[3,4-dimethoxy-5-(1,3,5-trimethylpyrazol-4-yl)phenyl]ethanamine (PubChem CID 82542007) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 1-[3,4-dimethoxy-5-(1,3,5-trimethylpyrazol-4-yl)phenyl]ethanamine.

Molecular Properties

Compound Name1-[3,4-dimethoxy-5-(1,3,5-trimethylpyrazol-4-yl)phenyl]ethanamine
PubChem CID82542007
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name1-[3,4-dimethoxy-5-(1,3,5-trimethylpyrazol-4-yl)phenyl]ethanamine
SMILESCOc1cc(C(C)N)cc(-c2c(C)nn(C)c2C)c1OC
InChIInChI=1S/C16H23N3O2/c1-9(17)12-7-13(16(21-6)14(8-12)20-5)15-10(2)18-19(4)11(15)3/h7-9H,17H2,1-6H3
InChIKeyPHUKMASEIGXPEC-UHFFFAOYSA-N
XLogP2.74
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3,4-dimethoxy-5-(1,3,5-trimethylpyrazol-4-yl)phenyl]-N-methylethanamine
CID 110447777
3-[3,4-dimethoxy-5-(1,3,5-trimethylpyrazol-4-yl)phenyl]butanoic acid
CID 110447364
1-[3,4-dimethoxy-5-(trifluoromethyl)phenyl]ethanamine
CID 84706946
2,3-dimethoxy-5-(1,3,5-trimethylpyrazol-4-yl)benzaldehyde
CID 82039765
3-[5-(difluoromethyl)-2,3-dimethoxyphenyl]-1-methylpyrazol-5-amine
CID 117455221
1-[4,5-dimethoxy-2-(1,3,5-trimethylpyrazol-4-yl)phenyl]-N-methylmethanamine
CID 61034443
4-methoxy-3-(1,3,5-trimethylpyrazol-4-yl)benzaldehyde
CID 82039757
1-[3-(1,3,5-trimethylpyrazol-4-yl)oxyphenyl]ethanamine
CID 79167110
1-(3-ethoxy-4,5-dimethoxyphenyl)ethanamine
CID 175788959
5-(1-aminoethyl)-2,3-dimethoxybenzaldehyde
CID 117298695
(1S)-1-[3-bromo-4-(1,3,5-trimethylpyrazol-4-yl)oxyphenyl]ethanamine
CID 79012176
4-[5-(1-fluoroethyl)-2,3-dimethoxyphenyl]-1-methylpyrazol-5-amine
CID 117447770

Frequently Asked Questions

What is the IUPAC name of 1-[3,4-dimethoxy-5-(1,3,5-trimethylpyrazol-4-yl)phenyl]ethanamine?
The IUPAC name of 1-[3,4-dimethoxy-5-(1,3,5-trimethylpyrazol-4-yl)phenyl]ethanamine (CID 82542007) is 1-[3,4-dimethoxy-5-(1,3,5-trimethylpyrazol-4-yl)phenyl]ethanamine.
What is the SMILES notation for 1-[3,4-dimethoxy-5-(1,3,5-trimethylpyrazol-4-yl)phenyl]ethanamine?
The canonical SMILES for 1-[3,4-dimethoxy-5-(1,3,5-trimethylpyrazol-4-yl)phenyl]ethanamine is COc1cc(C(C)N)cc(-c2c(C)nn(C)c2C)c1OC.
What is the InChIKey of 1-[3,4-dimethoxy-5-(1,3,5-trimethylpyrazol-4-yl)phenyl]ethanamine?
The InChIKey is PHUKMASEIGXPEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-9(17)12-7-13(16(21-6)14(8-12)20-5)15-10(2)18-19(4)11(15)3/h7-9H,17H2,1-6H3.
What are the key properties of 1-[3,4-dimethoxy-5-(1,3,5-trimethylpyrazol-4-yl)phenyl]ethanamine?
1-[3,4-dimethoxy-5-(1,3,5-trimethylpyrazol-4-yl)phenyl]ethanamine has a molecular weight of 289.38 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,4-dimethoxy-5-(1,3,5-trimethylpyrazol-4-yl)phenyl]ethanamine is sourced from PubChem (CID 82542007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).