2-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-6-tert-butyl-4-methylphenol

C17H28N2O — CID 117443150

IUPAC2-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-6-tert-butyl-4-methylphenol
SMILESCc1cc(C2CC(CN)CN2C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C17H28N2O/c1-11-6-13(15-8-12(9-18)10-19(15)5)16(20)14(7-11)17(2,3)4/h6-7,12,15,20H,8-10,18H2,1-5H3
InChIKeyAWPSCEBFKNLGFD-UHFFFAOYSA-N
MW276.42 g/mol
LogP2.95
Rot. Bonds2

About 2-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-6-tert-butyl-4-methylphenol

2-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-6-tert-butyl-4-methylphenol (PubChem CID 117443150) has the molecular formula C17H28N2O and a molecular weight of 276.42 g/mol. Its IUPAC name is 2-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-6-tert-butyl-4-methylphenol.

Molecular Properties

Compound Name2-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-6-tert-butyl-4-methylphenol
PubChem CID117443150
Molecular FormulaC17H28N2O
Molecular Weight276.42 g/mol
Exact Mass276.22
IUPAC Name2-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-6-tert-butyl-4-methylphenol
SMILESCc1cc(C2CC(CN)CN2C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C17H28N2O/c1-11-6-13(15-8-12(9-18)10-19(15)5)16(20)14(7-11)17(2,3)4/h6-7,12,15,20H,8-10,18H2,1-5H3
InChIKeyAWPSCEBFKNLGFD-UHFFFAOYSA-N
XLogP2.95
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 2-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-6-tert-butyl-4-methylphenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-6-tert-butyl-4-methylphenol?
The IUPAC name of 2-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-6-tert-butyl-4-methylphenol (CID 117443150) is 2-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-6-tert-butyl-4-methylphenol.
What is the SMILES notation for 2-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-6-tert-butyl-4-methylphenol?
The canonical SMILES for 2-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-6-tert-butyl-4-methylphenol is Cc1cc(C2CC(CN)CN2C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-6-tert-butyl-4-methylphenol?
The InChIKey is AWPSCEBFKNLGFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O/c1-11-6-13(15-8-12(9-18)10-19(15)5)16(20)14(7-11)17(2,3)4/h6-7,12,15,20H,8-10,18H2,1-5H3.
What are the key properties of 2-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-6-tert-butyl-4-methylphenol?
2-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-6-tert-butyl-4-methylphenol has a molecular weight of 276.42 g/mol, XLogP of 2.95, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-6-tert-butyl-4-methylphenol is sourced from PubChem (CID 117443150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).