N-[[3-bromo-2-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]ethanamine

C16H25BrN2O — CID 61494105

IUPACN-[[3-bromo-2-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]ethanamine
SMILESCCNCc1cccc(Br)c1OCCCN1CCCC1
InChIInChI=1S/C16H25BrN2O/c1-2-18-13-14-7-5-8-15(17)16(14)20-12-6-11-19-9-3-4-10-19/h5,7-8,18H,2-4,6,9-13H2,1H3
InChIKeyIQGPQOJBCXTQSF-UHFFFAOYSA-N
MW341.29 g/mol
LogP3.42
Rot. Bonds8

About N-[[3-bromo-2-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]ethanamine

N-[[3-bromo-2-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]ethanamine (PubChem CID 61494105) has the molecular formula C16H25BrN2O and a molecular weight of 341.29 g/mol. Its IUPAC name is N-[[3-bromo-2-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[3-bromo-2-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]ethanamine
PubChem CID61494105
Molecular FormulaC16H25BrN2O
Molecular Weight341.29 g/mol
Exact Mass340.12
IUPAC NameN-[[3-bromo-2-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]ethanamine
SMILESCCNCc1cccc(Br)c1OCCCN1CCCC1
InChIInChI=1S/C16H25BrN2O/c1-2-18-13-14-7-5-8-15(17)16(14)20-12-6-11-19-9-3-4-10-19/h5,7-8,18H,2-4,6,9-13H2,1H3
InChIKeyIQGPQOJBCXTQSF-UHFFFAOYSA-N
XLogP3.42
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.29
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[[3-bromo-2-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]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

1-[3-bromo-2-(2-pyrrolidin-1-ylethoxy)phenyl]-N-methylmethanamine
CID 61390224
N-[(3-bromo-2-pentoxyphenyl)methyl]ethanamine
CID 55133993
2-[2-bromo-6-(ethylaminomethyl)phenoxy]-N,N-dimethylethanamine
CID 61390059
N-[(3-bromo-2-hept-6-enoxyphenyl)methyl]ethanamine
CID 107006126
methyl 3-[2-bromo-6-(ethylaminomethyl)phenoxy]propanoate
CID 63949097
N-[[3-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methyl]ethanamine
CID 63499927
N-[[2-chloro-6-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]ethanamine
CID 114319064
N-[[3-bromo-2-[(1-methylpyrazol-4-yl)methoxy]phenyl]methyl]ethanamine
CID 61390113
N-[[3-bromo-2-(2,2,2-trifluoroethoxy)phenyl]methyl]ethanamine
CID 61390095
N-[[3,5-difluoro-4-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]ethanamine
CID 79882470
N-[[5-methoxy-2-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]ethanamine
CID 61493816
N-[[3-bromo-2-(pyrimidin-2-ylmethoxy)phenyl]methyl]ethanamine
CID 62699145

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-2-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]ethanamine?
The IUPAC name of N-[[3-bromo-2-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]ethanamine (CID 61494105) is N-[[3-bromo-2-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]ethanamine.
What is the SMILES notation for N-[[3-bromo-2-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]ethanamine?
The canonical SMILES for N-[[3-bromo-2-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]ethanamine is CCNCc1cccc(Br)c1OCCCN1CCCC1.
What is the InChIKey of N-[[3-bromo-2-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]ethanamine?
The InChIKey is IQGPQOJBCXTQSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrN2O/c1-2-18-13-14-7-5-8-15(17)16(14)20-12-6-11-19-9-3-4-10-19/h5,7-8,18H,2-4,6,9-13H2,1H3.
What are the key properties of N-[[3-bromo-2-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]ethanamine?
N-[[3-bromo-2-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]ethanamine has a molecular weight of 341.29 g/mol, XLogP of 3.42, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-2-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]ethanamine is sourced from PubChem (CID 61494105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).