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

C14H20BrNO2 — CID 104705138

IUPAC1-(3-bromo-4-methylphenyl)-N-[(3-methoxyoxolan-3-yl)methyl]methanamine
SMILESCOC1(CNCc2ccc(C)c(Br)c2)CCOC1
InChIInChI=1S/C14H20BrNO2/c1-11-3-4-12(7-13(11)15)8-16-9-14(17-2)5-6-18-10-14/h3-4,7,16H,5-6,8-10H2,1-2H3
InChIKeyNMCIYPAFCUDOLA-UHFFFAOYSA-N
MW314.22 g/mol
LogP2.65
Rot. Bonds5

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

1-(3-bromo-4-methylphenyl)-N-[(3-methoxyoxolan-3-yl)methyl]methanamine (PubChem CID 104705138) has the molecular formula C14H20BrNO2 and a molecular weight of 314.22 g/mol. Its IUPAC name is 1-(3-bromo-4-methylphenyl)-N-[(3-methoxyoxolan-3-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(3-bromo-4-methylphenyl)-N-[(3-methoxyoxolan-3-yl)methyl]methanamine
PubChem CID104705138
Molecular FormulaC14H20BrNO2
Molecular Weight314.22 g/mol
Exact Mass313.07
IUPAC Name1-(3-bromo-4-methylphenyl)-N-[(3-methoxyoxolan-3-yl)methyl]methanamine
SMILESCOC1(CNCc2ccc(C)c(Br)c2)CCOC1
InChIInChI=1S/C14H20BrNO2/c1-11-3-4-12(7-13(11)15)8-16-9-14(17-2)5-6-18-10-14/h3-4,7,16H,5-6,8-10H2,1-2H3
InChIKeyNMCIYPAFCUDOLA-UHFFFAOYSA-N
XLogP2.65
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 52.65
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-(4-bromo-3-chlorophenyl)-N-[(3-methoxyoxolan-3-yl)methyl]methanamine
CID 103581860
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-(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
N-[(3-methoxyoxolan-3-yl)methyl]-1-(3,4,5-trifluorophenyl)methanamine
CID 104705112
N-[(3-methoxyoxolan-3-yl)methyl]-1-(1H-pyrrol-3-yl)methanamine
CID 104704966
2-[3-[[(3-methoxyoxolan-3-yl)methylamino]methyl]phenoxy]acetonitrile
CID 104759732
2-bromo-4-[[(1-methoxycyclobutyl)methylamino]methyl]phenol
CID 114118923
2-[[(3-methoxyoxolan-3-yl)methylamino]methyl]phenol
CID 113443332
N'-hydroxy-4-[[(3-methoxyoxolan-3-yl)methylamino]methyl]pyridine-2-carboximidamide
CID 136816981

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methylphenyl)-N-[(3-methoxyoxolan-3-yl)methyl]methanamine?
The IUPAC name of 1-(3-bromo-4-methylphenyl)-N-[(3-methoxyoxolan-3-yl)methyl]methanamine (CID 104705138) is 1-(3-bromo-4-methylphenyl)-N-[(3-methoxyoxolan-3-yl)methyl]methanamine.
What is the SMILES notation for 1-(3-bromo-4-methylphenyl)-N-[(3-methoxyoxolan-3-yl)methyl]methanamine?
The canonical SMILES for 1-(3-bromo-4-methylphenyl)-N-[(3-methoxyoxolan-3-yl)methyl]methanamine is COC1(CNCc2ccc(C)c(Br)c2)CCOC1.
What is the InChIKey of 1-(3-bromo-4-methylphenyl)-N-[(3-methoxyoxolan-3-yl)methyl]methanamine?
The InChIKey is NMCIYPAFCUDOLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO2/c1-11-3-4-12(7-13(11)15)8-16-9-14(17-2)5-6-18-10-14/h3-4,7,16H,5-6,8-10H2,1-2H3.
What are the key properties of 1-(3-bromo-4-methylphenyl)-N-[(3-methoxyoxolan-3-yl)methyl]methanamine?
1-(3-bromo-4-methylphenyl)-N-[(3-methoxyoxolan-3-yl)methyl]methanamine has a molecular weight of 314.22 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-methylphenyl)-N-[(3-methoxyoxolan-3-yl)methyl]methanamine is sourced from PubChem (CID 104705138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).