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

C13H19BrClNO — CID 115904861

IUPACN-[(3-bromo-4-chlorophenyl)methyl]-2-(2-methylpropoxy)ethanamine
SMILESCC(C)COCCNCc1ccc(Cl)c(Br)c1
InChIInChI=1S/C13H19BrClNO/c1-10(2)9-17-6-5-16-8-11-3-4-13(15)12(14)7-11/h3-4,7,10,16H,5-6,8-9H2,1-2H3
InChIKeyOXAKWYXUOMVWBV-UHFFFAOYSA-N
MW320.66 g/mol
LogP3.86
Rot. Bonds7

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

N-[(3-bromo-4-chlorophenyl)methyl]-2-(2-methylpropoxy)ethanamine (PubChem CID 115904861) has the molecular formula C13H19BrClNO and a molecular weight of 320.66 g/mol. Its IUPAC name is N-[(3-bromo-4-chlorophenyl)methyl]-2-(2-methylpropoxy)ethanamine.

Molecular Properties

Compound NameN-[(3-bromo-4-chlorophenyl)methyl]-2-(2-methylpropoxy)ethanamine
PubChem CID115904861
Molecular FormulaC13H19BrClNO
Molecular Weight320.66 g/mol
Exact Mass319.03
IUPAC NameN-[(3-bromo-4-chlorophenyl)methyl]-2-(2-methylpropoxy)ethanamine
SMILESCC(C)COCCNCc1ccc(Cl)c(Br)c1
InChIInChI=1S/C13H19BrClNO/c1-10(2)9-17-6-5-16-8-11-3-4-13(15)12(14)7-11/h3-4,7,10,16H,5-6,8-9H2,1-2H3
InChIKeyOXAKWYXUOMVWBV-UHFFFAOYSA-N
XLogP3.86
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.66
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-bromophenyl)methyl]-2-(2-methylpropoxy)ethanamine
CID 115584556
N'-[(3-bromo-4-chlorophenyl)methyl]-N-(2-methoxyethyl)ethane-1,2-diamine
CID 107998990
2-[2-[(3-bromo-4-chlorophenyl)methylamino]ethoxy]acetamide
CID 114162017
N-[(3-bromo-4-fluorophenyl)methyl]-3-(2-methylpropoxy)propan-1-amine
CID 28681813
4-[[2-(2-methylpropoxy)ethylamino]methyl]benzene-1,2-diol
CID 113224468
N-[(4-chloro-3-nitrophenyl)methyl]-3-(2-methylpropoxy)propan-1-amine
CID 103603591
N-(1H-indol-5-ylmethyl)-2-(2-methylpropoxy)ethanamine
CID 102912150
N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-2-(2-methylpropoxy)ethanamine
CID 115584619
N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-(2-methylpropoxy)ethanamine
CID 115587159
N-benzyl-2-[2-(2-methylpropoxy)ethoxy]ethanamine
CID 106450220
N-[(3-bromo-4-chlorophenyl)methyl]-2,3,3-trimethylbutan-1-amine
CID 83230110
N-[(3-bromo-4-chlorophenyl)methyl]-N',N'-diethylethane-1,2-diamine
CID 83235269

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-chlorophenyl)methyl]-2-(2-methylpropoxy)ethanamine?
The IUPAC name of N-[(3-bromo-4-chlorophenyl)methyl]-2-(2-methylpropoxy)ethanamine (CID 115904861) is N-[(3-bromo-4-chlorophenyl)methyl]-2-(2-methylpropoxy)ethanamine.
What is the SMILES notation for N-[(3-bromo-4-chlorophenyl)methyl]-2-(2-methylpropoxy)ethanamine?
The canonical SMILES for N-[(3-bromo-4-chlorophenyl)methyl]-2-(2-methylpropoxy)ethanamine is CC(C)COCCNCc1ccc(Cl)c(Br)c1.
What is the InChIKey of N-[(3-bromo-4-chlorophenyl)methyl]-2-(2-methylpropoxy)ethanamine?
The InChIKey is OXAKWYXUOMVWBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrClNO/c1-10(2)9-17-6-5-16-8-11-3-4-13(15)12(14)7-11/h3-4,7,10,16H,5-6,8-9H2,1-2H3.
What are the key properties of N-[(3-bromo-4-chlorophenyl)methyl]-2-(2-methylpropoxy)ethanamine?
N-[(3-bromo-4-chlorophenyl)methyl]-2-(2-methylpropoxy)ethanamine has a molecular weight of 320.66 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-chlorophenyl)methyl]-2-(2-methylpropoxy)ethanamine is sourced from PubChem (CID 115904861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).