N-[(3,4-dibromophenyl)methyl]-2-(oxolan-3-yl)ethanamine

C13H17Br2NO — CID 113415247

IUPACN-[(3,4-dibromophenyl)methyl]-2-(oxolan-3-yl)ethanamine
SMILESBrc1ccc(CNCCC2CCOC2)cc1Br
InChIInChI=1S/C13H17Br2NO/c14-12-2-1-11(7-13(12)15)8-16-5-3-10-4-6-17-9-10/h1-2,7,10,16H,3-6,8-9H2
InChIKeyLULVOTJEORNXRQ-UHFFFAOYSA-N
MW363.09 g/mol
LogP3.73
Rot. Bonds5

About N-[(3,4-dibromophenyl)methyl]-2-(oxolan-3-yl)ethanamine

N-[(3,4-dibromophenyl)methyl]-2-(oxolan-3-yl)ethanamine (PubChem CID 113415247) has the molecular formula C13H17Br2NO and a molecular weight of 363.09 g/mol. Its IUPAC name is N-[(3,4-dibromophenyl)methyl]-2-(oxolan-3-yl)ethanamine.

Molecular Properties

Compound NameN-[(3,4-dibromophenyl)methyl]-2-(oxolan-3-yl)ethanamine
PubChem CID113415247
Molecular FormulaC13H17Br2NO
Molecular Weight363.09 g/mol
Exact Mass360.97
IUPAC NameN-[(3,4-dibromophenyl)methyl]-2-(oxolan-3-yl)ethanamine
SMILESBrc1ccc(CNCCC2CCOC2)cc1Br
InChIInChI=1S/C13H17Br2NO/c14-12-2-1-11(7-13(12)15)8-16-5-3-10-4-6-17-9-10/h1-2,7,10,16H,3-6,8-9H2
InChIKeyLULVOTJEORNXRQ-UHFFFAOYSA-N
XLogP3.73
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.09
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[(3,4-dibromophenyl)methyl]-2-(oxolan-3-yl)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-methoxy-4-[[2-(oxolan-3-yl)ethylamino]methyl]phenol
CID 102671737
2-bromo-5-[(oxolan-3-ylmethylamino)methyl]aniline
CID 107814501
3-[[2-(oxolan-3-yl)ethylamino]methyl]benzamide
CID 113415251
2-bromo-4-(methylaminomethyl)-N-[2-(oxolan-3-yl)ethyl]benzenesulfonamide
CID 106092876
2-bromo-4-(hydroxymethyl)-N-[2-(oxolan-3-yl)ethyl]benzenesulfonamide
CID 106002108
N-[(3-bromo-4-fluorophenyl)methyl]-2-cyclohexylethanamine
CID 63448345
2-[(3,4-dibromophenyl)methylamino]ethanol
CID 75525100
N-[(4-bromo-3-chlorophenyl)methyl]-2-(1-methylpiperidin-4-yl)ethanamine
CID 103581684
N-[(3-bromo-4-chlorophenyl)methyl]-1-(oxan-3-yl)methanamine
CID 83235438
N-[2-(oxolan-3-yl)ethyl]-3-phenylpropan-1-amine
CID 102671288
N-(cyclobutylmethyl)-2-(oxolan-3-yl)ethanamine
CID 102671743
3-[[2-(oxan-4-yl)ethylamino]methyl]benzoic acid
CID 115221817

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dibromophenyl)methyl]-2-(oxolan-3-yl)ethanamine?
The IUPAC name of N-[(3,4-dibromophenyl)methyl]-2-(oxolan-3-yl)ethanamine (CID 113415247) is N-[(3,4-dibromophenyl)methyl]-2-(oxolan-3-yl)ethanamine.
What is the SMILES notation for N-[(3,4-dibromophenyl)methyl]-2-(oxolan-3-yl)ethanamine?
The canonical SMILES for N-[(3,4-dibromophenyl)methyl]-2-(oxolan-3-yl)ethanamine is Brc1ccc(CNCCC2CCOC2)cc1Br.
What is the InChIKey of N-[(3,4-dibromophenyl)methyl]-2-(oxolan-3-yl)ethanamine?
The InChIKey is LULVOTJEORNXRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Br2NO/c14-12-2-1-11(7-13(12)15)8-16-5-3-10-4-6-17-9-10/h1-2,7,10,16H,3-6,8-9H2.
What are the key properties of N-[(3,4-dibromophenyl)methyl]-2-(oxolan-3-yl)ethanamine?
N-[(3,4-dibromophenyl)methyl]-2-(oxolan-3-yl)ethanamine has a molecular weight of 363.09 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dibromophenyl)methyl]-2-(oxolan-3-yl)ethanamine is sourced from PubChem (CID 113415247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).