1-[2-bromo-4-(2,4-dimethylpyrrolidin-1-yl)phenyl]-N-methylmethanamine

C14H21BrN2 — CID 114060865

IUPAC1-[2-bromo-4-(2,4-dimethylpyrrolidin-1-yl)phenyl]-N-methylmethanamine
SMILESCNCc1ccc(N2CC(C)CC2C)cc1Br
InChIInChI=1S/C14H21BrN2/c1-10-6-11(2)17(9-10)13-5-4-12(8-16-3)14(15)7-13/h4-5,7,10-11,16H,6,8-9H2,1-3H3
InChIKeyISEWOWKLRHKMKZ-UHFFFAOYSA-N
MW297.24 g/mol
LogP3.40
Rot. Bonds3

About 1-[2-bromo-4-(2,4-dimethylpyrrolidin-1-yl)phenyl]-N-methylmethanamine

1-[2-bromo-4-(2,4-dimethylpyrrolidin-1-yl)phenyl]-N-methylmethanamine (PubChem CID 114060865) has the molecular formula C14H21BrN2 and a molecular weight of 297.24 g/mol. Its IUPAC name is 1-[2-bromo-4-(2,4-dimethylpyrrolidin-1-yl)phenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[2-bromo-4-(2,4-dimethylpyrrolidin-1-yl)phenyl]-N-methylmethanamine
PubChem CID114060865
Molecular FormulaC14H21BrN2
Molecular Weight297.24 g/mol
Exact Mass296.09
IUPAC Name1-[2-bromo-4-(2,4-dimethylpyrrolidin-1-yl)phenyl]-N-methylmethanamine
SMILESCNCc1ccc(N2CC(C)CC2C)cc1Br
InChIInChI=1S/C14H21BrN2/c1-10-6-11(2)17(9-10)13-5-4-12(8-16-3)14(15)7-13/h4-5,7,10-11,16H,6,8-9H2,1-3H3
InChIKeyISEWOWKLRHKMKZ-UHFFFAOYSA-N
XLogP3.40
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.24
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-bromo-4-(2,4-dimethylpyrrolidin-1-yl)phenyl]-N-methylmethanamine?
The IUPAC name of 1-[2-bromo-4-(2,4-dimethylpyrrolidin-1-yl)phenyl]-N-methylmethanamine (CID 114060865) is 1-[2-bromo-4-(2,4-dimethylpyrrolidin-1-yl)phenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[2-bromo-4-(2,4-dimethylpyrrolidin-1-yl)phenyl]-N-methylmethanamine?
The canonical SMILES for 1-[2-bromo-4-(2,4-dimethylpyrrolidin-1-yl)phenyl]-N-methylmethanamine is CNCc1ccc(N2CC(C)CC2C)cc1Br.
What is the InChIKey of 1-[2-bromo-4-(2,4-dimethylpyrrolidin-1-yl)phenyl]-N-methylmethanamine?
The InChIKey is ISEWOWKLRHKMKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2/c1-10-6-11(2)17(9-10)13-5-4-12(8-16-3)14(15)7-13/h4-5,7,10-11,16H,6,8-9H2,1-3H3.
What are the key properties of 1-[2-bromo-4-(2,4-dimethylpyrrolidin-1-yl)phenyl]-N-methylmethanamine?
1-[2-bromo-4-(2,4-dimethylpyrrolidin-1-yl)phenyl]-N-methylmethanamine has a molecular weight of 297.24 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bromo-4-(2,4-dimethylpyrrolidin-1-yl)phenyl]-N-methylmethanamine is sourced from PubChem (CID 114060865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).