N-[[5-bromo-4,7-dichloro-3-(methoxymethyl)-1-benzofuran-2-yl]methyl]-2-methylpropan-1-amine

C15H18BrCl2NO2 — CID 107662994

IUPACN-[[5-bromo-4,7-dichloro-3-(methoxymethyl)-1-benzofuran-2-yl]methyl]-2-methylpropan-1-amine
SMILESCOCc1c(CNCC(C)C)oc2c(Cl)cc(Br)c(Cl)c12
InChIInChI=1S/C15H18BrCl2NO2/c1-8(2)5-19-6-12-9(7-20-3)13-14(18)10(16)4-11(17)15(13)21-12/h4,8,19H,5-7H2,1-3H3
InChIKeySZAKAFRYFAXTNQ-UHFFFAOYSA-N
MW395.12 g/mol
LogP5.39
Rot. Bonds6

About N-[[5-bromo-4,7-dichloro-3-(methoxymethyl)-1-benzofuran-2-yl]methyl]-2-methylpropan-1-amine

N-[[5-bromo-4,7-dichloro-3-(methoxymethyl)-1-benzofuran-2-yl]methyl]-2-methylpropan-1-amine (PubChem CID 107662994) has the molecular formula C15H18BrCl2NO2 and a molecular weight of 395.12 g/mol. Its IUPAC name is N-[[5-bromo-4,7-dichloro-3-(methoxymethyl)-1-benzofuran-2-yl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[5-bromo-4,7-dichloro-3-(methoxymethyl)-1-benzofuran-2-yl]methyl]-2-methylpropan-1-amine
PubChem CID107662994
Molecular FormulaC15H18BrCl2NO2
Molecular Weight395.12 g/mol
Exact Mass392.99
IUPAC NameN-[[5-bromo-4,7-dichloro-3-(methoxymethyl)-1-benzofuran-2-yl]methyl]-2-methylpropan-1-amine
SMILESCOCc1c(CNCC(C)C)oc2c(Cl)cc(Br)c(Cl)c12
InChIInChI=1S/C15H18BrCl2NO2/c1-8(2)5-19-6-12-9(7-20-3)13-14(18)10(16)4-11(17)15(13)21-12/h4,8,19H,5-7H2,1-3H3
InChIKeySZAKAFRYFAXTNQ-UHFFFAOYSA-N
XLogP5.39
TPSA34.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.12
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze N-[[5-bromo-4,7-dichloro-3-(methoxymethyl)-1-benzofuran-2-yl]methyl]-2-methylpropan-1-amine with MolForge

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Related Compounds

N-[[7-bromo-5-fluoro-3-(methoxymethyl)-1-benzofuran-2-yl]methyl]-2-methylpropan-1-amine
CID 114376782
N-[(5-bromo-4,7-dichloro-3-propyl-1-benzofuran-2-yl)methyl]ethanamine
CID 107662964
N-[(5-bromo-4,7-dichloro-3-propyl-1-benzofuran-2-yl)methyl]propan-2-amine
CID 107662972
N-[[5-bromo-6-fluoro-3-(methoxymethyl)-1-benzofuran-2-yl]methyl]-2-methylpropan-1-amine
CID 114377589
N-[(5-bromo-4,7-dichloro-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine
CID 107662163
N-[(4,7-dichloro-3-ethyl-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine
CID 104842966
N-[[7-bromo-4-fluoro-3-(2-methylpropyl)-1-benzofuran-2-yl]methyl]-2-methylpropan-1-amine
CID 114377542
N-[[5-bromo-7-chloro-3-(methoxymethyl)-1-benzofuran-2-yl]methyl]ethanamine
CID 114376053
N-[[6,7-dichloro-3-(2-methylpropyl)-1-benzofuran-2-yl]methyl]-2-methylpropan-1-amine
CID 114375472
N-[[3-(methoxymethyl)-1-benzofuran-2-yl]methyl]-2-methylpropan-1-amine
CID 55073016
N-[[4,7-difluoro-3-(2-methylpropyl)-1-benzofuran-2-yl]methyl]-2-methylpropan-1-amine
CID 114377381
N-[(7-chloro-3,5-dimethyl-1-benzofuran-2-yl)methyl]-2-methylpropan-1-amine
CID 81047737

Frequently Asked Questions

What is the IUPAC name of N-[[5-bromo-4,7-dichloro-3-(methoxymethyl)-1-benzofuran-2-yl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[5-bromo-4,7-dichloro-3-(methoxymethyl)-1-benzofuran-2-yl]methyl]-2-methylpropan-1-amine (CID 107662994) is N-[[5-bromo-4,7-dichloro-3-(methoxymethyl)-1-benzofuran-2-yl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[5-bromo-4,7-dichloro-3-(methoxymethyl)-1-benzofuran-2-yl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[5-bromo-4,7-dichloro-3-(methoxymethyl)-1-benzofuran-2-yl]methyl]-2-methylpropan-1-amine is COCc1c(CNCC(C)C)oc2c(Cl)cc(Br)c(Cl)c12.
What is the InChIKey of N-[[5-bromo-4,7-dichloro-3-(methoxymethyl)-1-benzofuran-2-yl]methyl]-2-methylpropan-1-amine?
The InChIKey is SZAKAFRYFAXTNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrCl2NO2/c1-8(2)5-19-6-12-9(7-20-3)13-14(18)10(16)4-11(17)15(13)21-12/h4,8,19H,5-7H2,1-3H3.
What are the key properties of N-[[5-bromo-4,7-dichloro-3-(methoxymethyl)-1-benzofuran-2-yl]methyl]-2-methylpropan-1-amine?
N-[[5-bromo-4,7-dichloro-3-(methoxymethyl)-1-benzofuran-2-yl]methyl]-2-methylpropan-1-amine has a molecular weight of 395.12 g/mol, XLogP of 5.39, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-bromo-4,7-dichloro-3-(methoxymethyl)-1-benzofuran-2-yl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 107662994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).