1-(3-bromo-5-pyrrolidin-1-ylphenoxy)-N-methylmethanamine

C12H17BrN2O — CID 163692503

IUPAC1-(3-bromo-5-pyrrolidin-1-ylphenoxy)-N-methylmethanamine
SMILESCNCOc1cc(Br)cc(N2CCCC2)c1
InChIInChI=1S/C12H17BrN2O/c1-14-9-16-12-7-10(13)6-11(8-12)15-4-2-3-5-15/h6-8,14H,2-5,9H2,1H3
InChIKeyJUDRHTFHHSRPDQ-UHFFFAOYSA-N
MW285.19 g/mol
LogP2.61
Rot. Bonds4

About 1-(3-bromo-5-pyrrolidin-1-ylphenoxy)-N-methylmethanamine

1-(3-bromo-5-pyrrolidin-1-ylphenoxy)-N-methylmethanamine (PubChem CID 163692503) has the molecular formula C12H17BrN2O and a molecular weight of 285.19 g/mol. Its IUPAC name is 1-(3-bromo-5-pyrrolidin-1-ylphenoxy)-N-methylmethanamine.

Molecular Properties

Compound Name1-(3-bromo-5-pyrrolidin-1-ylphenoxy)-N-methylmethanamine
PubChem CID163692503
Molecular FormulaC12H17BrN2O
Molecular Weight285.19 g/mol
Exact Mass284.05
IUPAC Name1-(3-bromo-5-pyrrolidin-1-ylphenoxy)-N-methylmethanamine
SMILESCNCOc1cc(Br)cc(N2CCCC2)c1
InChIInChI=1S/C12H17BrN2O/c1-14-9-16-12-7-10(13)6-11(8-12)15-4-2-3-5-15/h6-8,14H,2-5,9H2,1H3
InChIKeyJUDRHTFHHSRPDQ-UHFFFAOYSA-N
XLogP2.61
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.19
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-5-pyrrolidin-1-ylphenoxy)-N-methylmethanamine?
The IUPAC name of 1-(3-bromo-5-pyrrolidin-1-ylphenoxy)-N-methylmethanamine (CID 163692503) is 1-(3-bromo-5-pyrrolidin-1-ylphenoxy)-N-methylmethanamine.
What is the SMILES notation for 1-(3-bromo-5-pyrrolidin-1-ylphenoxy)-N-methylmethanamine?
The canonical SMILES for 1-(3-bromo-5-pyrrolidin-1-ylphenoxy)-N-methylmethanamine is CNCOc1cc(Br)cc(N2CCCC2)c1.
What is the InChIKey of 1-(3-bromo-5-pyrrolidin-1-ylphenoxy)-N-methylmethanamine?
The InChIKey is JUDRHTFHHSRPDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O/c1-14-9-16-12-7-10(13)6-11(8-12)15-4-2-3-5-15/h6-8,14H,2-5,9H2,1H3.
What are the key properties of 1-(3-bromo-5-pyrrolidin-1-ylphenoxy)-N-methylmethanamine?
1-(3-bromo-5-pyrrolidin-1-ylphenoxy)-N-methylmethanamine has a molecular weight of 285.19 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-5-pyrrolidin-1-ylphenoxy)-N-methylmethanamine is sourced from PubChem (CID 163692503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).