2-[3,5-dibromo-4-(3-pyrrolidin-1-ylpropoxy)phenyl]ethanamine

C15H22Br2N2O — CID 107739417

IUPAC2-[3,5-dibromo-4-(3-pyrrolidin-1-ylpropoxy)phenyl]ethanamine
SMILESNCCc1cc(Br)c(OCCCN2CCCC2)c(Br)c1
InChIInChI=1S/C15H22Br2N2O/c16-13-10-12(4-5-18)11-14(17)15(13)20-9-3-8-19-6-1-2-7-19/h10-11H,1-9,18H2
InChIKeyDISXGDYWINZGMN-UHFFFAOYSA-N
MW406.16 g/mol
LogP3.58
Rot. Bonds7

About 2-[3,5-dibromo-4-(3-pyrrolidin-1-ylpropoxy)phenyl]ethanamine

2-[3,5-dibromo-4-(3-pyrrolidin-1-ylpropoxy)phenyl]ethanamine (PubChem CID 107739417) has the molecular formula C15H22Br2N2O and a molecular weight of 406.16 g/mol. Its IUPAC name is 2-[3,5-dibromo-4-(3-pyrrolidin-1-ylpropoxy)phenyl]ethanamine.

Molecular Properties

Compound Name2-[3,5-dibromo-4-(3-pyrrolidin-1-ylpropoxy)phenyl]ethanamine
PubChem CID107739417
Molecular FormulaC15H22Br2N2O
Molecular Weight406.16 g/mol
Exact Mass404.01
IUPAC Name2-[3,5-dibromo-4-(3-pyrrolidin-1-ylpropoxy)phenyl]ethanamine
SMILESNCCc1cc(Br)c(OCCCN2CCCC2)c(Br)c1
InChIInChI=1S/C15H22Br2N2O/c16-13-10-12(4-5-18)11-14(17)15(13)20-9-3-8-19-6-1-2-7-19/h10-11H,1-9,18H2
InChIKeyDISXGDYWINZGMN-UHFFFAOYSA-N
XLogP3.58
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.16
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[3-bromo-5-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethanamine
CID 60905299
[3,5-dibromo-4-(2-piperidin-1-ylethoxy)phenyl]methanol
CID 107738824
2-[3-(3-pyrrolidin-1-ylpropoxy)phenyl]ethanamine
CID 54961021
1-[3-(2-bromo-6-chloro-4-methylphenoxy)propyl]pyrrolidine
CID 2299454
2-[4-(2-aminoethyl)-2,6-dibromophenoxy]acetamide
CID 107739480
2-[3,5-dichloro-2-(2-pyrrolidin-1-ylethoxy)phenyl]ethanamine
CID 54930466
3-bromo-5-fluoro-2-(2-pyrrolidin-1-ylethoxy)aniline
CID 107910960
2-[3-bromo-4-(3-fluoropropoxy)-5-methoxyphenyl]ethanamine
CID 81114019
2-[3,5-dibromo-4-(2-thiophen-3-ylethoxy)phenyl]ethanamine
CID 107739555
1-[3-(2-chloro-4,6-dimethylphenoxy)propyl]piperidine
CID 2263039
1-[2-(2-bromo-4-chloro-6-fluorophenoxy)ethyl]azetidine
CID 171109307
2-[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]ethanamine
CID 107739438

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dibromo-4-(3-pyrrolidin-1-ylpropoxy)phenyl]ethanamine?
The IUPAC name of 2-[3,5-dibromo-4-(3-pyrrolidin-1-ylpropoxy)phenyl]ethanamine (CID 107739417) is 2-[3,5-dibromo-4-(3-pyrrolidin-1-ylpropoxy)phenyl]ethanamine.
What is the SMILES notation for 2-[3,5-dibromo-4-(3-pyrrolidin-1-ylpropoxy)phenyl]ethanamine?
The canonical SMILES for 2-[3,5-dibromo-4-(3-pyrrolidin-1-ylpropoxy)phenyl]ethanamine is NCCc1cc(Br)c(OCCCN2CCCC2)c(Br)c1.
What is the InChIKey of 2-[3,5-dibromo-4-(3-pyrrolidin-1-ylpropoxy)phenyl]ethanamine?
The InChIKey is DISXGDYWINZGMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22Br2N2O/c16-13-10-12(4-5-18)11-14(17)15(13)20-9-3-8-19-6-1-2-7-19/h10-11H,1-9,18H2.
What are the key properties of 2-[3,5-dibromo-4-(3-pyrrolidin-1-ylpropoxy)phenyl]ethanamine?
2-[3,5-dibromo-4-(3-pyrrolidin-1-ylpropoxy)phenyl]ethanamine has a molecular weight of 406.16 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dibromo-4-(3-pyrrolidin-1-ylpropoxy)phenyl]ethanamine is sourced from PubChem (CID 107739417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).