N-[[3-bromo-4-(1-methoxypropan-2-yloxymethyl)phenyl]methyl]-2-methylpropan-1-amine

C16H26BrNO2 — CID 102773637

IUPACN-[[3-bromo-4-(1-methoxypropan-2-yloxymethyl)phenyl]methyl]-2-methylpropan-1-amine
SMILESCOCC(C)OCc1ccc(CNCC(C)C)cc1Br
InChIInChI=1S/C16H26BrNO2/c1-12(2)8-18-9-14-5-6-15(16(17)7-14)11-20-13(3)10-19-4/h5-7,12-13,18H,8-11H2,1-4H3
InChIKeyGXQYALYTEORYEL-UHFFFAOYSA-N
MW344.29 g/mol
LogP3.75
Rot. Bonds9

About N-[[3-bromo-4-(1-methoxypropan-2-yloxymethyl)phenyl]methyl]-2-methylpropan-1-amine

N-[[3-bromo-4-(1-methoxypropan-2-yloxymethyl)phenyl]methyl]-2-methylpropan-1-amine (PubChem CID 102773637) has the molecular formula C16H26BrNO2 and a molecular weight of 344.29 g/mol. Its IUPAC name is N-[[3-bromo-4-(1-methoxypropan-2-yloxymethyl)phenyl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[3-bromo-4-(1-methoxypropan-2-yloxymethyl)phenyl]methyl]-2-methylpropan-1-amine
PubChem CID102773637
Molecular FormulaC16H26BrNO2
Molecular Weight344.29 g/mol
Exact Mass343.11
IUPAC NameN-[[3-bromo-4-(1-methoxypropan-2-yloxymethyl)phenyl]methyl]-2-methylpropan-1-amine
SMILESCOCC(C)OCc1ccc(CNCC(C)C)cc1Br
InChIInChI=1S/C16H26BrNO2/c1-12(2)8-18-9-14-5-6-15(16(17)7-14)11-20-13(3)10-19-4/h5-7,12-13,18H,8-11H2,1-4H3
InChIKeyGXQYALYTEORYEL-UHFFFAOYSA-N
XLogP3.75
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.29
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[3-bromo-4-(3,3,3-trifluoropropoxymethyl)phenyl]methyl]-2-methylpropan-1-amine
CID 102774007
methyl 3-bromo-4-(1-methoxypropan-2-yloxymethyl)benzoate
CID 102765540
N-[[3-bromo-4-(furan-2-ylmethoxymethyl)phenyl]methyl]-2-methylpropan-1-amine
CID 102772323
N-[[3,5-dibromo-4-(4-methoxybutan-2-yloxy)phenyl]methyl]-2-methylpropan-1-amine
CID 107744122
N-[[3-bromo-4-(methoxymethyl)phenyl]methyl]ethanamine
CID 102772329
N-[[3-bromo-4-[[2,2-difluoroethyl(methyl)amino]methyl]phenyl]methyl]-2-methylpropan-1-amine
CID 102771957
N-[[4-(methoxymethyl)phenyl]methyl]-2-methylpropan-1-amine
CID 60751693
1-[4-fluoro-3-(1-methoxypropan-2-yloxymethyl)phenyl]-N-methylmethanamine
CID 107457726
N-[(4-bromo-3-methylphenyl)methyl]-2-methylpropan-1-amine
CID 66472971
N-[[3-bromo-4-[[propan-2-yl(propyl)amino]methyl]phenyl]methyl]-2-methylpropan-1-amine
CID 102769543
N-[[3-bromo-4-(1,1,1-trifluoropropan-2-yloxymethyl)phenyl]methyl]propan-1-amine
CID 102773778
N-[(3,4-dibromophenyl)methyl]-2-ethoxypropan-1-amine
CID 115693242

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-(1-methoxypropan-2-yloxymethyl)phenyl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[3-bromo-4-(1-methoxypropan-2-yloxymethyl)phenyl]methyl]-2-methylpropan-1-amine (CID 102773637) is N-[[3-bromo-4-(1-methoxypropan-2-yloxymethyl)phenyl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[3-bromo-4-(1-methoxypropan-2-yloxymethyl)phenyl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[3-bromo-4-(1-methoxypropan-2-yloxymethyl)phenyl]methyl]-2-methylpropan-1-amine is COCC(C)OCc1ccc(CNCC(C)C)cc1Br.
What is the InChIKey of N-[[3-bromo-4-(1-methoxypropan-2-yloxymethyl)phenyl]methyl]-2-methylpropan-1-amine?
The InChIKey is GXQYALYTEORYEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BrNO2/c1-12(2)8-18-9-14-5-6-15(16(17)7-14)11-20-13(3)10-19-4/h5-7,12-13,18H,8-11H2,1-4H3.
What are the key properties of N-[[3-bromo-4-(1-methoxypropan-2-yloxymethyl)phenyl]methyl]-2-methylpropan-1-amine?
N-[[3-bromo-4-(1-methoxypropan-2-yloxymethyl)phenyl]methyl]-2-methylpropan-1-amine has a molecular weight of 344.29 g/mol, XLogP of 3.75, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-4-(1-methoxypropan-2-yloxymethyl)phenyl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 102773637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).