N-[2-(5-bromo-2-methoxyphenyl)ethyl]-2-pyrrolidin-3-ylethanamine

C15H23BrN2O — CID 115210863

IUPACN-[2-(5-bromo-2-methoxyphenyl)ethyl]-2-pyrrolidin-3-ylethanamine
SMILESCOc1ccc(Br)cc1CCNCCC1CCNC1
InChIInChI=1S/C15H23BrN2O/c1-19-15-3-2-14(16)10-13(15)6-9-17-7-4-12-5-8-18-11-12/h2-3,10,12,17-18H,4-9,11H2,1H3
InChIKeyODOUAGKUHXMDBL-UHFFFAOYSA-N
MW327.27 g/mol
LogP2.59
Rot. Bonds7

About N-[2-(5-bromo-2-methoxyphenyl)ethyl]-2-pyrrolidin-3-ylethanamine

N-[2-(5-bromo-2-methoxyphenyl)ethyl]-2-pyrrolidin-3-ylethanamine (PubChem CID 115210863) has the molecular formula C15H23BrN2O and a molecular weight of 327.27 g/mol. Its IUPAC name is N-[2-(5-bromo-2-methoxyphenyl)ethyl]-2-pyrrolidin-3-ylethanamine.

Molecular Properties

Compound NameN-[2-(5-bromo-2-methoxyphenyl)ethyl]-2-pyrrolidin-3-ylethanamine
PubChem CID115210863
Molecular FormulaC15H23BrN2O
Molecular Weight327.27 g/mol
Exact Mass326.10
IUPAC NameN-[2-(5-bromo-2-methoxyphenyl)ethyl]-2-pyrrolidin-3-ylethanamine
SMILESCOc1ccc(Br)cc1CCNCCC1CCNC1
InChIInChI=1S/C15H23BrN2O/c1-19-15-3-2-14(16)10-13(15)6-9-17-7-4-12-5-8-18-11-12/h2-3,10,12,17-18H,4-9,11H2,1H3
InChIKeyODOUAGKUHXMDBL-UHFFFAOYSA-N
XLogP2.59
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.27
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(5-bromo-2-methoxyphenyl)methoxymethyl]pyrrolidine
CID 62371249
N-[(5-bromo-2-fluorophenyl)methyl]-2-pyrrolidin-3-ylethanamine
CID 115210777
N-[2-(2,4-dimethylphenyl)ethyl]-2-pyrrolidin-3-ylethanamine
CID 115210856
3-[(5-bromo-2-methoxyphenyl)methoxymethyl]piperidine
CID 62341089
N-[(5-bromo-2-methoxyphenyl)methyl]-N-methylpyrrolidin-3-amine
CID 63297828
N-[(3-bromo-4-methoxyphenyl)methyl]-2-piperidin-3-ylethanamine
CID 115211362
N-[(5-bromo-2-methoxyphenyl)methyl]-2-piperidin-2-ylethanamine
CID 115211100
2-(5-bromo-2-methylphenyl)-N-(piperidin-3-ylmethyl)ethanamine
CID 115209713
2-cyclopropyl-N-[2-(2-methoxyphenyl)ethyl]ethanamine
CID 106261295
3-[(5-bromo-2-methoxyphenyl)methylsulfinylmethyl]azetidine
CID 81198364
2-(5-chloro-2-methoxyphenyl)-N-(2-pyrrolidin-3-ylethyl)acetamide;hydrochloride
CID 119533390
1-(2-methoxyphenyl)-3-pyrrolidin-3-ylpropan-2-one
CID 116583565

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-bromo-2-methoxyphenyl)ethyl]-2-pyrrolidin-3-ylethanamine?
The IUPAC name of N-[2-(5-bromo-2-methoxyphenyl)ethyl]-2-pyrrolidin-3-ylethanamine (CID 115210863) is N-[2-(5-bromo-2-methoxyphenyl)ethyl]-2-pyrrolidin-3-ylethanamine.
What is the SMILES notation for N-[2-(5-bromo-2-methoxyphenyl)ethyl]-2-pyrrolidin-3-ylethanamine?
The canonical SMILES for N-[2-(5-bromo-2-methoxyphenyl)ethyl]-2-pyrrolidin-3-ylethanamine is COc1ccc(Br)cc1CCNCCC1CCNC1.
What is the InChIKey of N-[2-(5-bromo-2-methoxyphenyl)ethyl]-2-pyrrolidin-3-ylethanamine?
The InChIKey is ODOUAGKUHXMDBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN2O/c1-19-15-3-2-14(16)10-13(15)6-9-17-7-4-12-5-8-18-11-12/h2-3,10,12,17-18H,4-9,11H2,1H3.
What are the key properties of N-[2-(5-bromo-2-methoxyphenyl)ethyl]-2-pyrrolidin-3-ylethanamine?
N-[2-(5-bromo-2-methoxyphenyl)ethyl]-2-pyrrolidin-3-ylethanamine has a molecular weight of 327.27 g/mol, XLogP of 2.59, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-bromo-2-methoxyphenyl)ethyl]-2-pyrrolidin-3-ylethanamine is sourced from PubChem (CID 115210863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).