6-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-2-bromo-3,4-dimethylphenol

C14H21BrN2O — CID 117498602

IUPAC6-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-2-bromo-3,4-dimethylphenol
SMILESCc1cc(C2CC(CN)CN2C)c(O)c(Br)c1C
InChIInChI=1S/C14H21BrN2O/c1-8-4-11(14(18)13(15)9(8)2)12-5-10(6-16)7-17(12)3/h4,10,12,18H,5-7,16H2,1-3H3
InChIKeyKMERMNHIUXZZHO-UHFFFAOYSA-N
MW313.24 g/mol
LogP2.72
Rot. Bonds2

About 6-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-2-bromo-3,4-dimethylphenol

6-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-2-bromo-3,4-dimethylphenol (PubChem CID 117498602) has the molecular formula C14H21BrN2O and a molecular weight of 313.24 g/mol. Its IUPAC name is 6-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-2-bromo-3,4-dimethylphenol.

Molecular Properties

Compound Name6-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-2-bromo-3,4-dimethylphenol
PubChem CID117498602
Molecular FormulaC14H21BrN2O
Molecular Weight313.24 g/mol
Exact Mass312.08
IUPAC Name6-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-2-bromo-3,4-dimethylphenol
SMILESCc1cc(C2CC(CN)CN2C)c(O)c(Br)c1C
InChIInChI=1S/C14H21BrN2O/c1-8-4-11(14(18)13(15)9(8)2)12-5-10(6-16)7-17(12)3/h4,10,12,18H,5-7,16H2,1-3H3
InChIKeyKMERMNHIUXZZHO-UHFFFAOYSA-N
XLogP2.72
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.24
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-2-bromo-3,4-dimethylphenol?
The IUPAC name of 6-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-2-bromo-3,4-dimethylphenol (CID 117498602) is 6-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-2-bromo-3,4-dimethylphenol.
What is the SMILES notation for 6-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-2-bromo-3,4-dimethylphenol?
The canonical SMILES for 6-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-2-bromo-3,4-dimethylphenol is Cc1cc(C2CC(CN)CN2C)c(O)c(Br)c1C.
What is the InChIKey of 6-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-2-bromo-3,4-dimethylphenol?
The InChIKey is KMERMNHIUXZZHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O/c1-8-4-11(14(18)13(15)9(8)2)12-5-10(6-16)7-17(12)3/h4,10,12,18H,5-7,16H2,1-3H3.
What are the key properties of 6-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-2-bromo-3,4-dimethylphenol?
6-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-2-bromo-3,4-dimethylphenol has a molecular weight of 313.24 g/mol, XLogP of 2.72, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-2-bromo-3,4-dimethylphenol is sourced from PubChem (CID 117498602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).