N-methyl-1-[1-[2-(3-methylbutoxy)ethyl]pyrazol-4-yl]methanamine

C12H23N3O — CID 62732290

IUPACN-methyl-1-[1-[2-(3-methylbutoxy)ethyl]pyrazol-4-yl]methanamine
SMILESCNCc1cnn(CCOCCC(C)C)c1
InChIInChI=1S/C12H23N3O/c1-11(2)4-6-16-7-5-15-10-12(8-13-3)9-14-15/h9-11,13H,4-8H2,1-3H3
InChIKeySYEOAKDBQQLMDB-UHFFFAOYSA-N
MW225.34 g/mol
LogP1.67
Rot. Bonds8

About N-methyl-1-[1-[2-(3-methylbutoxy)ethyl]pyrazol-4-yl]methanamine

N-methyl-1-[1-[2-(3-methylbutoxy)ethyl]pyrazol-4-yl]methanamine (PubChem CID 62732290) has the molecular formula C12H23N3O and a molecular weight of 225.34 g/mol. Its IUPAC name is N-methyl-1-[1-[2-(3-methylbutoxy)ethyl]pyrazol-4-yl]methanamine.

Molecular Properties

Compound NameN-methyl-1-[1-[2-(3-methylbutoxy)ethyl]pyrazol-4-yl]methanamine
PubChem CID62732290
Molecular FormulaC12H23N3O
Molecular Weight225.34 g/mol
Exact Mass225.18
IUPAC NameN-methyl-1-[1-[2-(3-methylbutoxy)ethyl]pyrazol-4-yl]methanamine
SMILESCNCc1cnn(CCOCCC(C)C)c1
InChIInChI=1S/C12H23N3O/c1-11(2)4-6-16-7-5-15-10-12(8-13-3)9-14-15/h9-11,13H,4-8H2,1-3H3
InChIKeySYEOAKDBQQLMDB-UHFFFAOYSA-N
XLogP1.67
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.34
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-methyl-1-[1-[2-(3-methylbutoxy)ethyl]pyrazol-4-yl]methanamine?
The IUPAC name of N-methyl-1-[1-[2-(3-methylbutoxy)ethyl]pyrazol-4-yl]methanamine (CID 62732290) is N-methyl-1-[1-[2-(3-methylbutoxy)ethyl]pyrazol-4-yl]methanamine.
What is the SMILES notation for N-methyl-1-[1-[2-(3-methylbutoxy)ethyl]pyrazol-4-yl]methanamine?
The canonical SMILES for N-methyl-1-[1-[2-(3-methylbutoxy)ethyl]pyrazol-4-yl]methanamine is CNCc1cnn(CCOCCC(C)C)c1.
What is the InChIKey of N-methyl-1-[1-[2-(3-methylbutoxy)ethyl]pyrazol-4-yl]methanamine?
The InChIKey is SYEOAKDBQQLMDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O/c1-11(2)4-6-16-7-5-15-10-12(8-13-3)9-14-15/h9-11,13H,4-8H2,1-3H3.
What are the key properties of N-methyl-1-[1-[2-(3-methylbutoxy)ethyl]pyrazol-4-yl]methanamine?
N-methyl-1-[1-[2-(3-methylbutoxy)ethyl]pyrazol-4-yl]methanamine has a molecular weight of 225.34 g/mol, XLogP of 1.67, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[1-[2-(3-methylbutoxy)ethyl]pyrazol-4-yl]methanamine is sourced from PubChem (CID 62732290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).