N-[[3-bromo-4-(furan-2-ylmethoxymethyl)phenyl]methyl]-2-methylpropan-1-amine

C17H22BrNO2 — CID 102772323

IUPACN-[[3-bromo-4-(furan-2-ylmethoxymethyl)phenyl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1ccc(COCc2ccco2)c(Br)c1
InChIInChI=1S/C17H22BrNO2/c1-13(2)9-19-10-14-5-6-15(17(18)8-14)11-20-12-16-4-3-7-21-16/h3-8,13,19H,9-12H2,1-2H3
InChIKeyADXJAXQSQBWILG-UHFFFAOYSA-N
MW352.27 g/mol
LogP4.50
Rot. Bonds8

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

N-[[3-bromo-4-(furan-2-ylmethoxymethyl)phenyl]methyl]-2-methylpropan-1-amine (PubChem CID 102772323) has the molecular formula C17H22BrNO2 and a molecular weight of 352.27 g/mol. Its IUPAC name is N-[[3-bromo-4-(furan-2-ylmethoxymethyl)phenyl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[3-bromo-4-(furan-2-ylmethoxymethyl)phenyl]methyl]-2-methylpropan-1-amine
PubChem CID102772323
Molecular FormulaC17H22BrNO2
Molecular Weight352.27 g/mol
Exact Mass351.08
IUPAC NameN-[[3-bromo-4-(furan-2-ylmethoxymethyl)phenyl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1ccc(COCc2ccco2)c(Br)c1
InChIInChI=1S/C17H22BrNO2/c1-13(2)9-19-10-14-5-6-15(17(18)8-14)11-20-12-16-4-3-7-21-16/h3-8,13,19H,9-12H2,1-2H3
InChIKeyADXJAXQSQBWILG-UHFFFAOYSA-N
XLogP4.50
TPSA34.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.27
LogP ≤ 54.50
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
3-bromo-4-(furan-2-ylmethoxymethyl)aniline
CID 60792139
N-[[3-bromo-4-(1-methoxypropan-2-yloxymethyl)phenyl]methyl]-2-methylpropan-1-amine
CID 102773637
N-[[4-fluoro-3-(furan-2-ylmethoxymethyl)phenyl]methyl]ethanamine
CID 107456817
5-(furan-2-ylmethoxy)-N-(2-methylpropyl)pentan-1-amine
CID 62445231
N-[[3-bromo-4-[(4-bromophenyl)methoxymethyl]phenyl]methyl]ethanamine
CID 102773976
N-[(3-bromo-4-methylphenyl)methyl]-2-(furan-2-yl)ethanamine
CID 115875898
N-[(4-bromo-3-methylphenyl)methyl]-2-methylpropan-1-amine
CID 66472971
N-[[3-bromo-4-[[2,2-difluoroethyl(methyl)amino]methyl]phenyl]methyl]-2-methylpropan-1-amine
CID 102771957
N-[[3-[(2-bromophenyl)methoxy]phenyl]methyl]-2-methylpropan-1-amine
CID 63486878
N-[[3-bromo-4-[[propan-2-yl(propyl)amino]methyl]phenyl]methyl]-2-methylpropan-1-amine
CID 102769543
N-[[3-bromo-4-(2-thiophen-2-ylethoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 63776384

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-(furan-2-ylmethoxymethyl)phenyl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[3-bromo-4-(furan-2-ylmethoxymethyl)phenyl]methyl]-2-methylpropan-1-amine (CID 102772323) is N-[[3-bromo-4-(furan-2-ylmethoxymethyl)phenyl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[3-bromo-4-(furan-2-ylmethoxymethyl)phenyl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[3-bromo-4-(furan-2-ylmethoxymethyl)phenyl]methyl]-2-methylpropan-1-amine is CC(C)CNCc1ccc(COCc2ccco2)c(Br)c1.
What is the InChIKey of N-[[3-bromo-4-(furan-2-ylmethoxymethyl)phenyl]methyl]-2-methylpropan-1-amine?
The InChIKey is ADXJAXQSQBWILG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrNO2/c1-13(2)9-19-10-14-5-6-15(17(18)8-14)11-20-12-16-4-3-7-21-16/h3-8,13,19H,9-12H2,1-2H3.
What are the key properties of N-[[3-bromo-4-(furan-2-ylmethoxymethyl)phenyl]methyl]-2-methylpropan-1-amine?
N-[[3-bromo-4-(furan-2-ylmethoxymethyl)phenyl]methyl]-2-methylpropan-1-amine has a molecular weight of 352.27 g/mol, XLogP of 4.50, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-4-(furan-2-ylmethoxymethyl)phenyl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 102772323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).