1-[4-bromo-2-[1-(propylamino)ethyl]phenyl]-N,N-dimethylpyrrolidin-3-amine

C17H28BrN3 — CID 82955648

IUPAC1-[4-bromo-2-[1-(propylamino)ethyl]phenyl]-N,N-dimethylpyrrolidin-3-amine
SMILESCCCNC(C)c1cc(Br)ccc1N1CCC(N(C)C)C1
InChIInChI=1S/C17H28BrN3/c1-5-9-19-13(2)16-11-14(18)6-7-17(16)21-10-8-15(12-21)20(3)4/h6-7,11,13,15,19H,5,8-10,12H2,1-4H3
InChIKeyUKFFHGXIJSZPIF-UHFFFAOYSA-N
MW354.34 g/mol
LogP3.65
Rot. Bonds6

About 1-[4-bromo-2-[1-(propylamino)ethyl]phenyl]-N,N-dimethylpyrrolidin-3-amine

1-[4-bromo-2-[1-(propylamino)ethyl]phenyl]-N,N-dimethylpyrrolidin-3-amine (PubChem CID 82955648) has the molecular formula C17H28BrN3 and a molecular weight of 354.34 g/mol. Its IUPAC name is 1-[4-bromo-2-[1-(propylamino)ethyl]phenyl]-N,N-dimethylpyrrolidin-3-amine.

Molecular Properties

Compound Name1-[4-bromo-2-[1-(propylamino)ethyl]phenyl]-N,N-dimethylpyrrolidin-3-amine
PubChem CID82955648
Molecular FormulaC17H28BrN3
Molecular Weight354.34 g/mol
Exact Mass353.15
IUPAC Name1-[4-bromo-2-[1-(propylamino)ethyl]phenyl]-N,N-dimethylpyrrolidin-3-amine
SMILESCCCNC(C)c1cc(Br)ccc1N1CCC(N(C)C)C1
InChIInChI=1S/C17H28BrN3/c1-5-9-19-13(2)16-11-14(18)6-7-17(16)21-10-8-15(12-21)20(3)4/h6-7,11,13,15,19H,5,8-10,12H2,1-4H3
InChIKeyUKFFHGXIJSZPIF-UHFFFAOYSA-N
XLogP3.65
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.34
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-[1-(propylamino)ethyl]phenyl]-N,N-dimethylpyrrolidin-3-amine?
The IUPAC name of 1-[4-bromo-2-[1-(propylamino)ethyl]phenyl]-N,N-dimethylpyrrolidin-3-amine (CID 82955648) is 1-[4-bromo-2-[1-(propylamino)ethyl]phenyl]-N,N-dimethylpyrrolidin-3-amine.
What is the SMILES notation for 1-[4-bromo-2-[1-(propylamino)ethyl]phenyl]-N,N-dimethylpyrrolidin-3-amine?
The canonical SMILES for 1-[4-bromo-2-[1-(propylamino)ethyl]phenyl]-N,N-dimethylpyrrolidin-3-amine is CCCNC(C)c1cc(Br)ccc1N1CCC(N(C)C)C1.
What is the InChIKey of 1-[4-bromo-2-[1-(propylamino)ethyl]phenyl]-N,N-dimethylpyrrolidin-3-amine?
The InChIKey is UKFFHGXIJSZPIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28BrN3/c1-5-9-19-13(2)16-11-14(18)6-7-17(16)21-10-8-15(12-21)20(3)4/h6-7,11,13,15,19H,5,8-10,12H2,1-4H3.
What are the key properties of 1-[4-bromo-2-[1-(propylamino)ethyl]phenyl]-N,N-dimethylpyrrolidin-3-amine?
1-[4-bromo-2-[1-(propylamino)ethyl]phenyl]-N,N-dimethylpyrrolidin-3-amine has a molecular weight of 354.34 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-2-[1-(propylamino)ethyl]phenyl]-N,N-dimethylpyrrolidin-3-amine is sourced from PubChem (CID 82955648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).