1-(4-bromo-3-chlorophenyl)-N-[(3-methoxyoxolan-3-yl)methyl]methanamine

C13H17BrClNO2 — CID 103581860

IUPAC1-(4-bromo-3-chlorophenyl)-N-[(3-methoxyoxolan-3-yl)methyl]methanamine
SMILESCOC1(CNCc2ccc(Br)c(Cl)c2)CCOC1
InChIInChI=1S/C13H17BrClNO2/c1-17-13(4-5-18-9-13)8-16-7-10-2-3-11(14)12(15)6-10/h2-3,6,16H,4-5,7-9H2,1H3
InChIKeyFSSATVMWDAJSRH-UHFFFAOYSA-N
MW334.64 g/mol
LogP3.00
Rot. Bonds5

About 1-(4-bromo-3-chlorophenyl)-N-[(3-methoxyoxolan-3-yl)methyl]methanamine

1-(4-bromo-3-chlorophenyl)-N-[(3-methoxyoxolan-3-yl)methyl]methanamine (PubChem CID 103581860) has the molecular formula C13H17BrClNO2 and a molecular weight of 334.64 g/mol. Its IUPAC name is 1-(4-bromo-3-chlorophenyl)-N-[(3-methoxyoxolan-3-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(4-bromo-3-chlorophenyl)-N-[(3-methoxyoxolan-3-yl)methyl]methanamine
PubChem CID103581860
Molecular FormulaC13H17BrClNO2
Molecular Weight334.64 g/mol
Exact Mass333.01
IUPAC Name1-(4-bromo-3-chlorophenyl)-N-[(3-methoxyoxolan-3-yl)methyl]methanamine
SMILESCOC1(CNCc2ccc(Br)c(Cl)c2)CCOC1
InChIInChI=1S/C13H17BrClNO2/c1-17-13(4-5-18-9-13)8-16-7-10-2-3-11(14)12(15)6-10/h2-3,6,16H,4-5,7-9H2,1H3
InChIKeyFSSATVMWDAJSRH-UHFFFAOYSA-N
XLogP3.00
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.64
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,4-dibromophenyl)-N-[(3-methoxyoxolan-3-yl)methyl]methanamine
CID 113443345
1-(3-bromo-4-methylphenyl)-N-[(3-methoxyoxolan-3-yl)methyl]methanamine
CID 104705138
N-[(3-methoxyoxolan-3-yl)methyl]-1-(4-trimethylsilylphenyl)methanamine
CID 103438062
1-[3-(methoxymethyl)phenyl]-N-[(3-methoxyoxolan-3-yl)methyl]methanamine
CID 104704964
1-(7-chloro-1,3-benzodioxol-5-yl)-N-[(3-methoxyoxolan-3-yl)methyl]methanamine
CID 104759652
1-(4-cyclopropylphenyl)-N-[(3-methoxyoxolan-3-yl)methyl]methanamine
CID 104759669
N-[(3-methoxyoxolan-3-yl)methyl]-1-[4-(2-methylpropyl)phenyl]methanamine
CID 104705116
1-(2-chloro-5-fluorophenyl)-N-[(3-methoxyoxolan-3-yl)methyl]methanamine
CID 102615943
N-[(3-methoxyoxolan-3-yl)methyl]-1-(3,4,5-trifluorophenyl)methanamine
CID 104705112
1-[[(4-bromo-3-chlorophenyl)methylamino]methyl]-N,N-dimethylcyclobutan-1-amine
CID 103581874
N-[(3-methoxyoxolan-3-yl)methyl]-1-(1H-pyrrol-3-yl)methanamine
CID 104704966
1-(3-chloro-2-fluorophenyl)-N-[(3-methoxyoxolan-3-yl)methyl]methanamine
CID 104704871

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-chlorophenyl)-N-[(3-methoxyoxolan-3-yl)methyl]methanamine?
The IUPAC name of 1-(4-bromo-3-chlorophenyl)-N-[(3-methoxyoxolan-3-yl)methyl]methanamine (CID 103581860) is 1-(4-bromo-3-chlorophenyl)-N-[(3-methoxyoxolan-3-yl)methyl]methanamine.
What is the SMILES notation for 1-(4-bromo-3-chlorophenyl)-N-[(3-methoxyoxolan-3-yl)methyl]methanamine?
The canonical SMILES for 1-(4-bromo-3-chlorophenyl)-N-[(3-methoxyoxolan-3-yl)methyl]methanamine is COC1(CNCc2ccc(Br)c(Cl)c2)CCOC1.
What is the InChIKey of 1-(4-bromo-3-chlorophenyl)-N-[(3-methoxyoxolan-3-yl)methyl]methanamine?
The InChIKey is FSSATVMWDAJSRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrClNO2/c1-17-13(4-5-18-9-13)8-16-7-10-2-3-11(14)12(15)6-10/h2-3,6,16H,4-5,7-9H2,1H3.
What are the key properties of 1-(4-bromo-3-chlorophenyl)-N-[(3-methoxyoxolan-3-yl)methyl]methanamine?
1-(4-bromo-3-chlorophenyl)-N-[(3-methoxyoxolan-3-yl)methyl]methanamine has a molecular weight of 334.64 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-chlorophenyl)-N-[(3-methoxyoxolan-3-yl)methyl]methanamine is sourced from PubChem (CID 103581860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).