N-[3-bromo-2-(methoxymethyl)phenyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine

C16H18BrNO2 — CID 115466413

IUPACN-[3-bromo-2-(methoxymethyl)phenyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine
SMILESCOCc1c(Br)cccc1NC1CCCc2occc21
InChIInChI=1S/C16H18BrNO2/c1-19-10-12-13(17)4-2-5-15(12)18-14-6-3-7-16-11(14)8-9-20-16/h2,4-5,8-9,14,18H,3,6-7,10H2,1H3
InChIKeyDORHNDFJCMKUAY-UHFFFAOYSA-N
MW336.23 g/mol
LogP4.68
Rot. Bonds4

About N-[3-bromo-2-(methoxymethyl)phenyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine

N-[3-bromo-2-(methoxymethyl)phenyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine (PubChem CID 115466413) has the molecular formula C16H18BrNO2 and a molecular weight of 336.23 g/mol. Its IUPAC name is N-[3-bromo-2-(methoxymethyl)phenyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine.

Molecular Properties

Compound NameN-[3-bromo-2-(methoxymethyl)phenyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine
PubChem CID115466413
Molecular FormulaC16H18BrNO2
Molecular Weight336.23 g/mol
Exact Mass335.05
IUPAC NameN-[3-bromo-2-(methoxymethyl)phenyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine
SMILESCOCc1c(Br)cccc1NC1CCCc2occc21
InChIInChI=1S/C16H18BrNO2/c1-19-10-12-13(17)4-2-5-15(12)18-14-6-3-7-16-11(14)8-9-20-16/h2,4-5,8-9,14,18H,3,6-7,10H2,1H3
InChIKeyDORHNDFJCMKUAY-UHFFFAOYSA-N
XLogP4.68
TPSA34.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.23
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[3-bromo-2-(methoxymethyl)phenyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine?
The IUPAC name of N-[3-bromo-2-(methoxymethyl)phenyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine (CID 115466413) is N-[3-bromo-2-(methoxymethyl)phenyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine.
What is the SMILES notation for N-[3-bromo-2-(methoxymethyl)phenyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine?
The canonical SMILES for N-[3-bromo-2-(methoxymethyl)phenyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine is COCc1c(Br)cccc1NC1CCCc2occc21.
What is the InChIKey of N-[3-bromo-2-(methoxymethyl)phenyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine?
The InChIKey is DORHNDFJCMKUAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO2/c1-19-10-12-13(17)4-2-5-15(12)18-14-6-3-7-16-11(14)8-9-20-16/h2,4-5,8-9,14,18H,3,6-7,10H2,1H3.
What are the key properties of N-[3-bromo-2-(methoxymethyl)phenyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine?
N-[3-bromo-2-(methoxymethyl)phenyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine has a molecular weight of 336.23 g/mol, XLogP of 4.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-bromo-2-(methoxymethyl)phenyl]-4,5,6,7-tetrahydro-1-benzofuran-4-amine is sourced from PubChem (CID 115466413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).