3-(4-bromophenoxy)-2-pyrrolidin-3-ylpropan-1-amine

C13H19BrN2O — CID 117237963

IUPAC3-(4-bromophenoxy)-2-pyrrolidin-3-ylpropan-1-amine
SMILESNCC(COc1ccc(Br)cc1)C1CCNC1
InChIInChI=1S/C13H19BrN2O/c14-12-1-3-13(4-2-12)17-9-11(7-15)10-5-6-16-8-10/h1-4,10-11,16H,5-9,15H2
InChIKeyPAHJFCRZGBQHLL-UHFFFAOYSA-N
MW299.21 g/mol
LogP2.01
Rot. Bonds5

About 3-(4-bromophenoxy)-2-pyrrolidin-3-ylpropan-1-amine

3-(4-bromophenoxy)-2-pyrrolidin-3-ylpropan-1-amine (PubChem CID 117237963) has the molecular formula C13H19BrN2O and a molecular weight of 299.21 g/mol. Its IUPAC name is 3-(4-bromophenoxy)-2-pyrrolidin-3-ylpropan-1-amine.

Molecular Properties

Compound Name3-(4-bromophenoxy)-2-pyrrolidin-3-ylpropan-1-amine
PubChem CID117237963
Molecular FormulaC13H19BrN2O
Molecular Weight299.21 g/mol
Exact Mass298.07
IUPAC Name3-(4-bromophenoxy)-2-pyrrolidin-3-ylpropan-1-amine
SMILESNCC(COc1ccc(Br)cc1)C1CCNC1
InChIInChI=1S/C13H19BrN2O/c14-12-1-3-13(4-2-12)17-9-11(7-15)10-5-6-16-8-10/h1-4,10-11,16H,5-9,15H2
InChIKeyPAHJFCRZGBQHLL-UHFFFAOYSA-N
XLogP2.01
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.21
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-chlorophenoxy)-2-pyrrolidin-3-ylpropan-1-amine
CID 117237962
2-pyrrolidin-3-ylbutan-1-amine
CID 82594434
3-[2-(4-bromophenoxy)ethoxy]pyrrolidine
CID 62327569
2-(4-chlorophenoxy)-1-pyrrolidin-3-ylethanol
CID 117237460
2-(4-methoxyphenoxy)-1-pyrrolidin-3-ylethanol
CID 117237470
2-(3-bromophenoxy)-1-piperidin-4-ylethanamine
CID 117238821
3-(4-chlorophenoxy)-2-(thian-4-yl)propan-1-amine
CID 117239379
3-(4-methylphenoxy)-2-(oxan-4-yl)propan-1-amine
CID 117239353
2-(3-fluorophenoxy)-1-pyrrolidin-3-ylethanamine
CID 117237369
4-[2-(4-bromophenoxy)ethyl]piperidine
CID 56830278
3-(4-methoxyphenoxy)-2-(1-methylpiperidin-4-yl)propan-1-amine
CID 117239407
2-(1-ethylpiperidin-4-yl)-3-(4-methylphenoxy)propan-1-amine
CID 117239412

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenoxy)-2-pyrrolidin-3-ylpropan-1-amine?
The IUPAC name of 3-(4-bromophenoxy)-2-pyrrolidin-3-ylpropan-1-amine (CID 117237963) is 3-(4-bromophenoxy)-2-pyrrolidin-3-ylpropan-1-amine.
What is the SMILES notation for 3-(4-bromophenoxy)-2-pyrrolidin-3-ylpropan-1-amine?
The canonical SMILES for 3-(4-bromophenoxy)-2-pyrrolidin-3-ylpropan-1-amine is NCC(COc1ccc(Br)cc1)C1CCNC1.
What is the InChIKey of 3-(4-bromophenoxy)-2-pyrrolidin-3-ylpropan-1-amine?
The InChIKey is PAHJFCRZGBQHLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O/c14-12-1-3-13(4-2-12)17-9-11(7-15)10-5-6-16-8-10/h1-4,10-11,16H,5-9,15H2.
What are the key properties of 3-(4-bromophenoxy)-2-pyrrolidin-3-ylpropan-1-amine?
3-(4-bromophenoxy)-2-pyrrolidin-3-ylpropan-1-amine has a molecular weight of 299.21 g/mol, XLogP of 2.01, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenoxy)-2-pyrrolidin-3-ylpropan-1-amine is sourced from PubChem (CID 117237963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).