N-[[2-(3-bromo-4-chlorophenyl)oxolan-3-yl]methyl]ethanamine

C13H17BrClNO — CID 83241190

IUPACN-[[2-(3-bromo-4-chlorophenyl)oxolan-3-yl]methyl]ethanamine
SMILESCCNCC1CCOC1c1ccc(Cl)c(Br)c1
InChIInChI=1S/C13H17BrClNO/c1-2-16-8-10-5-6-17-13(10)9-3-4-12(15)11(14)7-9/h3-4,7,10,13,16H,2,5-6,8H2,1H3
InChIKeyXZJXBABZAXVUCH-UHFFFAOYSA-N
MW318.64 g/mol
LogP3.79
Rot. Bonds4

About N-[[2-(3-bromo-4-chlorophenyl)oxolan-3-yl]methyl]ethanamine

N-[[2-(3-bromo-4-chlorophenyl)oxolan-3-yl]methyl]ethanamine (PubChem CID 83241190) has the molecular formula C13H17BrClNO and a molecular weight of 318.64 g/mol. Its IUPAC name is N-[[2-(3-bromo-4-chlorophenyl)oxolan-3-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[2-(3-bromo-4-chlorophenyl)oxolan-3-yl]methyl]ethanamine
PubChem CID83241190
Molecular FormulaC13H17BrClNO
Molecular Weight318.64 g/mol
Exact Mass317.02
IUPAC NameN-[[2-(3-bromo-4-chlorophenyl)oxolan-3-yl]methyl]ethanamine
SMILESCCNCC1CCOC1c1ccc(Cl)c(Br)c1
InChIInChI=1S/C13H17BrClNO/c1-2-16-8-10-5-6-17-13(10)9-3-4-12(15)11(14)7-9/h3-4,7,10,13,16H,2,5-6,8H2,1H3
InChIKeyXZJXBABZAXVUCH-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 N-[[2-(3-bromo-4-chlorophenyl)oxolan-3-yl]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

N-[[2-(3-bromo-4-chlorophenyl)oxolan-3-yl]methyl]-2-methylpropan-1-amine
CID 83241634
N-[[2-(3-bromophenyl)oxolan-3-yl]methyl]ethanamine
CID 79368720
N-[[2-(4-methylsulfanylphenyl)oxolan-3-yl]methyl]ethanamine
CID 79368622
N-[[2-(4-tert-butylphenyl)oxolan-3-yl]methyl]ethanamine
CID 79368719
N-[[2-(2,3-dichlorophenyl)oxolan-3-yl]methyl]ethanamine
CID 79367958
N-[[2-(2-methylquinolin-6-yl)oxolan-3-yl]methyl]ethanamine
CID 105379792
N-[[2-[4-(methoxymethyl)phenyl]oxolan-3-yl]methyl]ethanamine
CID 79368430
N-[[2-(4-bromophenyl)oxolan-3-yl]methyl]propan-1-amine
CID 79367591
N-[[2-(4-bromo-3-fluorophenyl)oxolan-3-yl]methyl]-2-methoxyethanamine
CID 81442199
N-[[2-(2-methylphenyl)oxolan-3-yl]methyl]ethanamine
CID 79368429
N-[[2-(4-cyclopropylphenyl)oxolan-3-yl]methyl]propan-1-amine
CID 79978075
N-[[2-(3,4-dichlorophenyl)oxan-3-yl]methyl]-2-methoxyethanamine
CID 79365759

Frequently Asked Questions

What is the IUPAC name of N-[[2-(3-bromo-4-chlorophenyl)oxolan-3-yl]methyl]ethanamine?
The IUPAC name of N-[[2-(3-bromo-4-chlorophenyl)oxolan-3-yl]methyl]ethanamine (CID 83241190) is N-[[2-(3-bromo-4-chlorophenyl)oxolan-3-yl]methyl]ethanamine.
What is the SMILES notation for N-[[2-(3-bromo-4-chlorophenyl)oxolan-3-yl]methyl]ethanamine?
The canonical SMILES for N-[[2-(3-bromo-4-chlorophenyl)oxolan-3-yl]methyl]ethanamine is CCNCC1CCOC1c1ccc(Cl)c(Br)c1.
What is the InChIKey of N-[[2-(3-bromo-4-chlorophenyl)oxolan-3-yl]methyl]ethanamine?
The InChIKey is XZJXBABZAXVUCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrClNO/c1-2-16-8-10-5-6-17-13(10)9-3-4-12(15)11(14)7-9/h3-4,7,10,13,16H,2,5-6,8H2,1H3.
What are the key properties of N-[[2-(3-bromo-4-chlorophenyl)oxolan-3-yl]methyl]ethanamine?
N-[[2-(3-bromo-4-chlorophenyl)oxolan-3-yl]methyl]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 N-[[2-(3-bromo-4-chlorophenyl)oxolan-3-yl]methyl]ethanamine is sourced from PubChem (CID 83241190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).