N-[[3-bromo-4-[(2,4-dimethylpyrrolidin-1-yl)methyl]phenyl]methyl]ethanamine

C16H25BrN2 — CID 102772024

IUPACN-[[3-bromo-4-[(2,4-dimethylpyrrolidin-1-yl)methyl]phenyl]methyl]ethanamine
SMILESCCNCc1ccc(CN2CC(C)CC2C)c(Br)c1
InChIInChI=1S/C16H25BrN2/c1-4-18-9-14-5-6-15(16(17)8-14)11-19-10-12(2)7-13(19)3/h5-6,8,12-13,18H,4,7,9-11H2,1-3H3
InChIKeyKZBRQESZNZVYAO-UHFFFAOYSA-N
MW325.29 g/mol
LogP3.79
Rot. Bonds5

About N-[[3-bromo-4-[(2,4-dimethylpyrrolidin-1-yl)methyl]phenyl]methyl]ethanamine

N-[[3-bromo-4-[(2,4-dimethylpyrrolidin-1-yl)methyl]phenyl]methyl]ethanamine (PubChem CID 102772024) has the molecular formula C16H25BrN2 and a molecular weight of 325.29 g/mol. Its IUPAC name is N-[[3-bromo-4-[(2,4-dimethylpyrrolidin-1-yl)methyl]phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[3-bromo-4-[(2,4-dimethylpyrrolidin-1-yl)methyl]phenyl]methyl]ethanamine
PubChem CID102772024
Molecular FormulaC16H25BrN2
Molecular Weight325.29 g/mol
Exact Mass324.12
IUPAC NameN-[[3-bromo-4-[(2,4-dimethylpyrrolidin-1-yl)methyl]phenyl]methyl]ethanamine
SMILESCCNCc1ccc(CN2CC(C)CC2C)c(Br)c1
InChIInChI=1S/C16H25BrN2/c1-4-18-9-14-5-6-15(16(17)8-14)11-19-10-12(2)7-13(19)3/h5-6,8,12-13,18H,4,7,9-11H2,1-3H3
InChIKeyKZBRQESZNZVYAO-UHFFFAOYSA-N
XLogP3.79
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.29
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-[(2,4-dimethylpyrrolidin-1-yl)methyl]phenyl]methyl]ethanamine?
The IUPAC name of N-[[3-bromo-4-[(2,4-dimethylpyrrolidin-1-yl)methyl]phenyl]methyl]ethanamine (CID 102772024) is N-[[3-bromo-4-[(2,4-dimethylpyrrolidin-1-yl)methyl]phenyl]methyl]ethanamine.
What is the SMILES notation for N-[[3-bromo-4-[(2,4-dimethylpyrrolidin-1-yl)methyl]phenyl]methyl]ethanamine?
The canonical SMILES for N-[[3-bromo-4-[(2,4-dimethylpyrrolidin-1-yl)methyl]phenyl]methyl]ethanamine is CCNCc1ccc(CN2CC(C)CC2C)c(Br)c1.
What is the InChIKey of N-[[3-bromo-4-[(2,4-dimethylpyrrolidin-1-yl)methyl]phenyl]methyl]ethanamine?
The InChIKey is KZBRQESZNZVYAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrN2/c1-4-18-9-14-5-6-15(16(17)8-14)11-19-10-12(2)7-13(19)3/h5-6,8,12-13,18H,4,7,9-11H2,1-3H3.
What are the key properties of N-[[3-bromo-4-[(2,4-dimethylpyrrolidin-1-yl)methyl]phenyl]methyl]ethanamine?
N-[[3-bromo-4-[(2,4-dimethylpyrrolidin-1-yl)methyl]phenyl]methyl]ethanamine has a molecular weight of 325.29 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-4-[(2,4-dimethylpyrrolidin-1-yl)methyl]phenyl]methyl]ethanamine is sourced from PubChem (CID 102772024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).