2-(3-bromo-4-methoxyphenyl)-N-(pyrrolidin-2-ylmethyl)ethanamine

C14H21BrN2O — CID 115208373

IUPAC2-(3-bromo-4-methoxyphenyl)-N-(pyrrolidin-2-ylmethyl)ethanamine
SMILESCOc1ccc(CCNCC2CCCN2)cc1Br
InChIInChI=1S/C14H21BrN2O/c1-18-14-5-4-11(9-13(14)15)6-8-16-10-12-3-2-7-17-12/h4-5,9,12,16-17H,2-3,6-8,10H2,1H3
InChIKeyONUPMCGBFJGZNC-UHFFFAOYSA-N
MW313.24 g/mol
LogP2.34
Rot. Bonds6

About 2-(3-bromo-4-methoxyphenyl)-N-(pyrrolidin-2-ylmethyl)ethanamine

2-(3-bromo-4-methoxyphenyl)-N-(pyrrolidin-2-ylmethyl)ethanamine (PubChem CID 115208373) has the molecular formula C14H21BrN2O and a molecular weight of 313.24 g/mol. Its IUPAC name is 2-(3-bromo-4-methoxyphenyl)-N-(pyrrolidin-2-ylmethyl)ethanamine.

Molecular Properties

Compound Name2-(3-bromo-4-methoxyphenyl)-N-(pyrrolidin-2-ylmethyl)ethanamine
PubChem CID115208373
Molecular FormulaC14H21BrN2O
Molecular Weight313.24 g/mol
Exact Mass312.08
IUPAC Name2-(3-bromo-4-methoxyphenyl)-N-(pyrrolidin-2-ylmethyl)ethanamine
SMILESCOc1ccc(CCNCC2CCCN2)cc1Br
InChIInChI=1S/C14H21BrN2O/c1-18-14-5-4-11(9-13(14)15)6-8-16-10-12-3-2-7-17-12/h4-5,9,12,16-17H,2-3,6-8,10H2,1H3
InChIKeyONUPMCGBFJGZNC-UHFFFAOYSA-N
XLogP2.34
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.24
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(3-bromo-4-methoxyphenyl)-N-(pyrrolidin-2-ylmethyl)ethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-methoxyphenyl)-N-(pyrrolidin-2-ylmethyl)ethanamine
CID 106259714
N-[2-(3-bromo-4-methoxyphenyl)ethyl]piperidin-4-amine
CID 115118441
N'-[2-(3-bromo-4-methoxyphenyl)ethyl]ethane-1,2-diamine
CID 115195398
2-[(3-bromo-4-methoxyphenyl)methyl]azetidine
CID 84708784
2-[[(3-bromo-4-methoxyphenyl)methylamino]methyl]cyclohexan-1-ol
CID 64929394
2-(3,4-dimethoxyphenyl)-N-(piperidin-3-ylmethyl)ethanamine
CID 79016620
N-[(3-bromo-4-methoxyphenyl)methyl]-2-piperidin-3-ylethanamine
CID 115211362
N-[(3-bromo-4-methoxyphenyl)methyl]-N-(piperidin-2-ylmethyl)cyclopropanamine
CID 106621675
2-(4-chlorophenyl)-N-[[(2R)-pyrrolidin-2-yl]methyl]ethanamine
CID 68725719
3-bromo-4-methoxy-N-methyl-N-(2-pyrrolidin-2-ylethyl)aniline
CID 115210208
2-[(3-bromo-4-cyclobutyloxyphenyl)methyl]pyrrolidine
CID 117495047
2-(4-fluorophenyl)-N-(piperidin-2-ylmethyl)ethanamine
CID 106632818

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-methoxyphenyl)-N-(pyrrolidin-2-ylmethyl)ethanamine?
The IUPAC name of 2-(3-bromo-4-methoxyphenyl)-N-(pyrrolidin-2-ylmethyl)ethanamine (CID 115208373) is 2-(3-bromo-4-methoxyphenyl)-N-(pyrrolidin-2-ylmethyl)ethanamine.
What is the SMILES notation for 2-(3-bromo-4-methoxyphenyl)-N-(pyrrolidin-2-ylmethyl)ethanamine?
The canonical SMILES for 2-(3-bromo-4-methoxyphenyl)-N-(pyrrolidin-2-ylmethyl)ethanamine is COc1ccc(CCNCC2CCCN2)cc1Br.
What is the InChIKey of 2-(3-bromo-4-methoxyphenyl)-N-(pyrrolidin-2-ylmethyl)ethanamine?
The InChIKey is ONUPMCGBFJGZNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O/c1-18-14-5-4-11(9-13(14)15)6-8-16-10-12-3-2-7-17-12/h4-5,9,12,16-17H,2-3,6-8,10H2,1H3.
What are the key properties of 2-(3-bromo-4-methoxyphenyl)-N-(pyrrolidin-2-ylmethyl)ethanamine?
2-(3-bromo-4-methoxyphenyl)-N-(pyrrolidin-2-ylmethyl)ethanamine has a molecular weight of 313.24 g/mol, XLogP of 2.34, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-methoxyphenyl)-N-(pyrrolidin-2-ylmethyl)ethanamine is sourced from PubChem (CID 115208373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).