1-(4-bromo-2-chlorophenyl)-N-(oxolan-3-ylmethyl)ethanamine

C13H17BrClNO — CID 82773424

IUPAC1-(4-bromo-2-chlorophenyl)-N-(oxolan-3-ylmethyl)ethanamine
SMILESCC(NCC1CCOC1)c1ccc(Br)cc1Cl
InChIInChI=1S/C13H17BrClNO/c1-9(16-7-10-4-5-17-8-10)12-3-2-11(14)6-13(12)15/h2-3,6,9-10,16H,4-5,7-8H2,1H3
InChIKeyQEWAZGXJFGSBMO-UHFFFAOYSA-N
MW318.64 g/mol
LogP3.79
Rot. Bonds4

About 1-(4-bromo-2-chlorophenyl)-N-(oxolan-3-ylmethyl)ethanamine

1-(4-bromo-2-chlorophenyl)-N-(oxolan-3-ylmethyl)ethanamine (PubChem CID 82773424) has the molecular formula C13H17BrClNO and a molecular weight of 318.64 g/mol. Its IUPAC name is 1-(4-bromo-2-chlorophenyl)-N-(oxolan-3-ylmethyl)ethanamine.

Molecular Properties

Compound Name1-(4-bromo-2-chlorophenyl)-N-(oxolan-3-ylmethyl)ethanamine
PubChem CID82773424
Molecular FormulaC13H17BrClNO
Molecular Weight318.64 g/mol
Exact Mass317.02
IUPAC Name1-(4-bromo-2-chlorophenyl)-N-(oxolan-3-ylmethyl)ethanamine
SMILESCC(NCC1CCOC1)c1ccc(Br)cc1Cl
InChIInChI=1S/C13H17BrClNO/c1-9(16-7-10-4-5-17-8-10)12-3-2-11(14)6-13(12)15/h2-3,6,9-10,16H,4-5,7-8H2,1H3
InChIKeyQEWAZGXJFGSBMO-UHFFFAOYSA-N
XLogP3.79
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.64
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-(4-bromo-2-chlorophenyl)-N-(oxolan-3-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

1-(4-bromo-2-chlorophenyl)-N-(cyclohexylmethyl)ethanamine
CID 82773811
N-(oxolan-3-ylmethyl)-1-(2,3,4-trichlorophenyl)ethanamine
CID 54931945
1-(2,4-dimethylphenyl)-N-(oxolan-3-ylmethyl)ethanamine
CID 60920008
(1S)-1-(2-chlorophenyl)-N-[[(3R)-oxan-3-yl]methyl]ethanamine
CID 93447506
1-(4-chlorophenyl)-N-(oxolan-3-ylmethyl)ethanamine
CID 43202343
1-(3-chloro-4-fluorophenyl)-N-(oxolan-3-ylmethyl)ethanamine
CID 54931991
1-(2,4-dichlorophenyl)-N-(oxolan-3-ylmethyl)propan-1-amine
CID 54932273
N-[1-(4-bromo-2-chlorophenyl)ethyl]-2,2-dicyclopropylethanamine
CID 82774515
1-(2,5-dimethylfuran-3-yl)-N-(oxolan-3-ylmethyl)ethanamine
CID 60919899
(1R)-1-(4-bromophenyl)-N-(oxan-3-ylmethyl)ethanamine
CID 81354216
2-[1-(oxolan-3-ylmethylamino)ethyl]benzene-1,4-diol
CID 54931891
1-(2-methoxy-4-methylphenyl)-N-(oxolan-3-ylmethyl)ethanamine
CID 54932279

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-chlorophenyl)-N-(oxolan-3-ylmethyl)ethanamine?
The IUPAC name of 1-(4-bromo-2-chlorophenyl)-N-(oxolan-3-ylmethyl)ethanamine (CID 82773424) is 1-(4-bromo-2-chlorophenyl)-N-(oxolan-3-ylmethyl)ethanamine.
What is the SMILES notation for 1-(4-bromo-2-chlorophenyl)-N-(oxolan-3-ylmethyl)ethanamine?
The canonical SMILES for 1-(4-bromo-2-chlorophenyl)-N-(oxolan-3-ylmethyl)ethanamine is CC(NCC1CCOC1)c1ccc(Br)cc1Cl.
What is the InChIKey of 1-(4-bromo-2-chlorophenyl)-N-(oxolan-3-ylmethyl)ethanamine?
The InChIKey is QEWAZGXJFGSBMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrClNO/c1-9(16-7-10-4-5-17-8-10)12-3-2-11(14)6-13(12)15/h2-3,6,9-10,16H,4-5,7-8H2,1H3.
What are the key properties of 1-(4-bromo-2-chlorophenyl)-N-(oxolan-3-ylmethyl)ethanamine?
1-(4-bromo-2-chlorophenyl)-N-(oxolan-3-ylmethyl)ethanamine has a molecular weight of 318.64 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-chlorophenyl)-N-(oxolan-3-ylmethyl)ethanamine is sourced from PubChem (CID 82773424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).