2-(1-butan-2-ylpyrazol-3-yl)-1-(2,3-dimethylphenyl)-N-methylethanamine

C18H27N3 — CID 104989612

IUPAC2-(1-butan-2-ylpyrazol-3-yl)-1-(2,3-dimethylphenyl)-N-methylethanamine
SMILESCCC(C)n1ccc(CC(NC)c2cccc(C)c2C)n1
InChIInChI=1S/C18H27N3/c1-6-14(3)21-11-10-16(20-21)12-18(19-5)17-9-7-8-13(2)15(17)4/h7-11,14,18-19H,6,12H2,1-5H3
InChIKeyRTBMSKYEGUEIEW-UHFFFAOYSA-N
MW285.44 g/mol
LogP3.97
Rot. Bonds6

About 2-(1-butan-2-ylpyrazol-3-yl)-1-(2,3-dimethylphenyl)-N-methylethanamine

2-(1-butan-2-ylpyrazol-3-yl)-1-(2,3-dimethylphenyl)-N-methylethanamine (PubChem CID 104989612) has the molecular formula C18H27N3 and a molecular weight of 285.44 g/mol. Its IUPAC name is 2-(1-butan-2-ylpyrazol-3-yl)-1-(2,3-dimethylphenyl)-N-methylethanamine.

Molecular Properties

Compound Name2-(1-butan-2-ylpyrazol-3-yl)-1-(2,3-dimethylphenyl)-N-methylethanamine
PubChem CID104989612
Molecular FormulaC18H27N3
Molecular Weight285.44 g/mol
Exact Mass285.22
IUPAC Name2-(1-butan-2-ylpyrazol-3-yl)-1-(2,3-dimethylphenyl)-N-methylethanamine
SMILESCCC(C)n1ccc(CC(NC)c2cccc(C)c2C)n1
InChIInChI=1S/C18H27N3/c1-6-14(3)21-11-10-16(20-21)12-18(19-5)17-9-7-8-13(2)15(17)4/h7-11,14,18-19H,6,12H2,1-5H3
InChIKeyRTBMSKYEGUEIEW-UHFFFAOYSA-N
XLogP3.97
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.44
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-bromo-2-fluorophenyl)-2-(1-butan-2-ylpyrazol-3-yl)-N-methylethanamine
CID 107953147
[2-(1-butan-2-ylpyrazol-3-yl)-1-(2-chloro-3-methylphenyl)ethyl]hydrazine
CID 105312611
2-(1-butan-2-ylpyrazol-3-yl)-N-methyl-1-phenylethanamine
CID 64777420
2-(1-butan-2-ylpyrazol-3-yl)-N-methyl-1-(3-methylfuran-2-yl)ethanamine
CID 104804919
2-(1-butan-2-ylpyrazol-3-yl)-1-(2,6-dimethyl-4-pyridinyl)-N-methylethanamine
CID 107503581
2-(1-butan-2-ylpyrazol-3-yl)-1-(3-fluorophenyl)-N-methylethanamine
CID 64785858
2-(1-butan-2-ylpyrazol-3-yl)-1-(3-iodophenyl)-N-methylethanamine
CID 104989834
2-(1-butan-2-ylpyrazol-3-yl)-N-methyl-1-(6-methyl-3-pyridinyl)ethanamine
CID 105154726
1-(2-bromo-4-chlorophenyl)-2-(1-butan-2-ylpyrazol-3-yl)-N-methylethanamine
CID 107993553
1-(2-iodo-3-methylphenyl)-N-methyl-2-(1-methylpyrazol-3-yl)ethanamine
CID 114030234
1-(2-bromo-3-methylphenyl)-N-methyl-2-(1-methylpyrazol-3-yl)ethanamine
CID 114024237
3-[(1-butan-2-ylpyrazol-3-yl)methyl]-N,4-dimethylpentan-2-amine
CID 64786150

Frequently Asked Questions

What is the IUPAC name of 2-(1-butan-2-ylpyrazol-3-yl)-1-(2,3-dimethylphenyl)-N-methylethanamine?
The IUPAC name of 2-(1-butan-2-ylpyrazol-3-yl)-1-(2,3-dimethylphenyl)-N-methylethanamine (CID 104989612) is 2-(1-butan-2-ylpyrazol-3-yl)-1-(2,3-dimethylphenyl)-N-methylethanamine.
What is the SMILES notation for 2-(1-butan-2-ylpyrazol-3-yl)-1-(2,3-dimethylphenyl)-N-methylethanamine?
The canonical SMILES for 2-(1-butan-2-ylpyrazol-3-yl)-1-(2,3-dimethylphenyl)-N-methylethanamine is CCC(C)n1ccc(CC(NC)c2cccc(C)c2C)n1.
What is the InChIKey of 2-(1-butan-2-ylpyrazol-3-yl)-1-(2,3-dimethylphenyl)-N-methylethanamine?
The InChIKey is RTBMSKYEGUEIEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3/c1-6-14(3)21-11-10-16(20-21)12-18(19-5)17-9-7-8-13(2)15(17)4/h7-11,14,18-19H,6,12H2,1-5H3.
What are the key properties of 2-(1-butan-2-ylpyrazol-3-yl)-1-(2,3-dimethylphenyl)-N-methylethanamine?
2-(1-butan-2-ylpyrazol-3-yl)-1-(2,3-dimethylphenyl)-N-methylethanamine has a molecular weight of 285.44 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-butan-2-ylpyrazol-3-yl)-1-(2,3-dimethylphenyl)-N-methylethanamine is sourced from PubChem (CID 104989612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).