N-[(2,3-dimethylphenyl)methyl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanamine

C17H25N3 — CID 86812510

IUPACN-[(2,3-dimethylphenyl)methyl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanamine
SMILESCc1cccc(CNCCc2c(C)nn(C)c2C)c1C
InChIInChI=1S/C17H25N3/c1-12-7-6-8-16(13(12)2)11-18-10-9-17-14(3)19-20(5)15(17)4/h6-8,18H,9-11H2,1-5H3
InChIKeyKMRQOHAIJRUEFP-UHFFFAOYSA-N
MW271.41 g/mol
LogP2.99
Rot. Bonds5

About N-[(2,3-dimethylphenyl)methyl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanamine

N-[(2,3-dimethylphenyl)methyl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanamine (PubChem CID 86812510) has the molecular formula C17H25N3 and a molecular weight of 271.41 g/mol. Its IUPAC name is N-[(2,3-dimethylphenyl)methyl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanamine.

Molecular Properties

Compound NameN-[(2,3-dimethylphenyl)methyl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanamine
PubChem CID86812510
Molecular FormulaC17H25N3
Molecular Weight271.41 g/mol
Exact Mass271.20
IUPAC NameN-[(2,3-dimethylphenyl)methyl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanamine
SMILESCc1cccc(CNCCc2c(C)nn(C)c2C)c1C
InChIInChI=1S/C17H25N3/c1-12-7-6-8-16(13(12)2)11-18-10-9-17-14(3)19-20(5)15(17)4/h6-8,18H,9-11H2,1-5H3
InChIKeyKMRQOHAIJRUEFP-UHFFFAOYSA-N
XLogP2.99
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.41
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2,3-dimethylphenyl)methyl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanamine?
The IUPAC name of N-[(2,3-dimethylphenyl)methyl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanamine (CID 86812510) is N-[(2,3-dimethylphenyl)methyl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanamine.
What is the SMILES notation for N-[(2,3-dimethylphenyl)methyl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanamine?
The canonical SMILES for N-[(2,3-dimethylphenyl)methyl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanamine is Cc1cccc(CNCCc2c(C)nn(C)c2C)c1C.
What is the InChIKey of N-[(2,3-dimethylphenyl)methyl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanamine?
The InChIKey is KMRQOHAIJRUEFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3/c1-12-7-6-8-16(13(12)2)11-18-10-9-17-14(3)19-20(5)15(17)4/h6-8,18H,9-11H2,1-5H3.
What are the key properties of N-[(2,3-dimethylphenyl)methyl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanamine?
N-[(2,3-dimethylphenyl)methyl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanamine has a molecular weight of 271.41 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,3-dimethylphenyl)methyl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanamine is sourced from PubChem (CID 86812510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).