N-[(2-bromo-5-chlorophenyl)methyl]-1-(oxolan-3-yl)ethanamine

C13H17BrClNO — CID 115660141

IUPACN-[(2-bromo-5-chlorophenyl)methyl]-1-(oxolan-3-yl)ethanamine
SMILESCC(NCc1cc(Cl)ccc1Br)C1CCOC1
InChIInChI=1S/C13H17BrClNO/c1-9(10-4-5-17-8-10)16-7-11-6-12(15)2-3-13(11)14/h2-3,6,9-10,16H,4-5,7-8H2,1H3
InChIKeyXYSHVHCNTPQBKR-UHFFFAOYSA-N
MW318.64 g/mol
LogP3.62
Rot. Bonds4

About N-[(2-bromo-5-chlorophenyl)methyl]-1-(oxolan-3-yl)ethanamine

N-[(2-bromo-5-chlorophenyl)methyl]-1-(oxolan-3-yl)ethanamine (PubChem CID 115660141) has the molecular formula C13H17BrClNO and a molecular weight of 318.64 g/mol. Its IUPAC name is N-[(2-bromo-5-chlorophenyl)methyl]-1-(oxolan-3-yl)ethanamine.

Molecular Properties

Compound NameN-[(2-bromo-5-chlorophenyl)methyl]-1-(oxolan-3-yl)ethanamine
PubChem CID115660141
Molecular FormulaC13H17BrClNO
Molecular Weight318.64 g/mol
Exact Mass317.02
IUPAC NameN-[(2-bromo-5-chlorophenyl)methyl]-1-(oxolan-3-yl)ethanamine
SMILESCC(NCc1cc(Cl)ccc1Br)C1CCOC1
InChIInChI=1S/C13H17BrClNO/c1-9(10-4-5-17-8-10)16-7-11-6-12(15)2-3-13(11)14/h2-3,6,9-10,16H,4-5,7-8H2,1H3
InChIKeyXYSHVHCNTPQBKR-UHFFFAOYSA-N
XLogP3.62
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 ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-bromo-5-chlorophenyl)-N-[(1R)-1-[(3S)-oxolan-3-yl]ethyl]acetamide
CID 129380773
N-[(4-chlorophenyl)methyl]-1-(oxolan-3-yl)ethanamine
CID 115655135
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-(oxolan-3-yl)ethanamine
CID 115655174
N-[(3-chlorophenyl)methyl]-1-(oxolan-3-yl)ethanamine
CID 115655120
N-[(2,4-dichlorophenyl)methyl]-1-(oxan-4-yl)ethanamine
CID 103768975
2-bromo-6-[[1-(oxolan-3-yl)ethylamino]methyl]phenol
CID 115655218
4-chloro-2-methoxy-6-[[1-(oxolan-3-yl)ethylamino]methyl]phenol
CID 104646424
N-[(4-bromo-3-nitrophenyl)methyl]-1-(oxolan-3-yl)ethanamine
CID 115655234
4-[[1-(oxolan-3-yl)ethylamino]methyl]benzene-1,2,3-triol
CID 103953590
N-[(2-bromo-5-chlorophenyl)methyl]oxan-3-amine
CID 66161345
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-1-(oxolan-3-yl)ethanamine
CID 115889295
N-[(2-methoxy-5-methylphenyl)methyl]-1-(oxolan-3-yl)ethanamine
CID 115655223

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-5-chlorophenyl)methyl]-1-(oxolan-3-yl)ethanamine?
The IUPAC name of N-[(2-bromo-5-chlorophenyl)methyl]-1-(oxolan-3-yl)ethanamine (CID 115660141) is N-[(2-bromo-5-chlorophenyl)methyl]-1-(oxolan-3-yl)ethanamine.
What is the SMILES notation for N-[(2-bromo-5-chlorophenyl)methyl]-1-(oxolan-3-yl)ethanamine?
The canonical SMILES for N-[(2-bromo-5-chlorophenyl)methyl]-1-(oxolan-3-yl)ethanamine is CC(NCc1cc(Cl)ccc1Br)C1CCOC1.
What is the InChIKey of N-[(2-bromo-5-chlorophenyl)methyl]-1-(oxolan-3-yl)ethanamine?
The InChIKey is XYSHVHCNTPQBKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrClNO/c1-9(10-4-5-17-8-10)16-7-11-6-12(15)2-3-13(11)14/h2-3,6,9-10,16H,4-5,7-8H2,1H3.
What are the key properties of N-[(2-bromo-5-chlorophenyl)methyl]-1-(oxolan-3-yl)ethanamine?
N-[(2-bromo-5-chlorophenyl)methyl]-1-(oxolan-3-yl)ethanamine has a molecular weight of 318.64 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-5-chlorophenyl)methyl]-1-(oxolan-3-yl)ethanamine is sourced from PubChem (CID 115660141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).