3-bromo-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-methylaniline

C16H16BrNO — CID 63333075

IUPAC3-bromo-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-methylaniline
SMILESCc1ccc(NCc2ccc3c(c2)CCO3)cc1Br
InChIInChI=1S/C16H16BrNO/c1-11-2-4-14(9-15(11)17)18-10-12-3-5-16-13(8-12)6-7-19-16/h2-5,8-9,18H,6-7,10H2,1H3
InChIKeyMYTCPAYXTDZYPY-UHFFFAOYSA-N
MW318.21 g/mol
LogP4.30
Rot. Bonds3

About 3-bromo-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-methylaniline

3-bromo-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-methylaniline (PubChem CID 63333075) has the molecular formula C16H16BrNO and a molecular weight of 318.21 g/mol. Its IUPAC name is 3-bromo-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-methylaniline.

Molecular Properties

Compound Name3-bromo-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-methylaniline
PubChem CID63333075
Molecular FormulaC16H16BrNO
Molecular Weight318.21 g/mol
Exact Mass317.04
IUPAC Name3-bromo-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-methylaniline
SMILESCc1ccc(NCc2ccc3c(c2)CCO3)cc1Br
InChIInChI=1S/C16H16BrNO/c1-11-2-4-14(9-15(11)17)18-10-12-3-5-16-13(8-12)6-7-19-16/h2-5,8-9,18H,6-7,10H2,1H3
InChIKeyMYTCPAYXTDZYPY-UHFFFAOYSA-N
XLogP4.30
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.21
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3-bromo-4-methylphenyl)methyl]-2,3-dihydro-1-benzofuran-5-amine
CID 105401308
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3,5-dimethylaniline
CID 43804100
N-[(3-bromo-4-methoxyphenyl)methyl]-2,3-dihydro-1-benzofuran-5-amine
CID 43788544
5-bromo-6-chloro-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)pyridin-3-amine
CID 103930553
N-[(3-methylphenyl)methyl]-2,3-dihydro-1-benzofuran-5-amine
CID 43426553
N-[(1-methyl-2,3-dihydroindol-5-yl)methyl]-2,3-dihydro-1-benzofuran-5-amine
CID 62097571
N-[(3,4-difluorophenyl)methyl]-2,3-dihydro-1-benzofuran-5-amine
CID 43732631
4-(2,3-dihydro-1-benzofuran-5-ylmethylamino)benzonitrile
CID 43804098
4-bromo-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-fluoroaniline
CID 65444846
3-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-2,6-dimethylphenol
CID 43804425
5-bromo-N-(3,4-dihydro-2H-chromen-6-ylmethyl)-4-methylpyridin-2-amine
CID 115147138
3-bromo-4-methyl-N-[(4-methylphenyl)methyl]aniline
CID 39395065

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-methylaniline?
The IUPAC name of 3-bromo-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-methylaniline (CID 63333075) is 3-bromo-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-methylaniline.
What is the SMILES notation for 3-bromo-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-methylaniline?
The canonical SMILES for 3-bromo-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-methylaniline is Cc1ccc(NCc2ccc3c(c2)CCO3)cc1Br.
What is the InChIKey of 3-bromo-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-methylaniline?
The InChIKey is MYTCPAYXTDZYPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO/c1-11-2-4-14(9-15(11)17)18-10-12-3-5-16-13(8-12)6-7-19-16/h2-5,8-9,18H,6-7,10H2,1H3.
What are the key properties of 3-bromo-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-methylaniline?
3-bromo-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-methylaniline has a molecular weight of 318.21 g/mol, XLogP of 4.30, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-methylaniline is sourced from PubChem (CID 63333075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).