N-[(3-bromo-4-methylphenyl)methyl]-2,3-dihydro-1-benzofuran-5-amine

C16H16BrNO — CID 105401308

IUPACN-[(3-bromo-4-methylphenyl)methyl]-2,3-dihydro-1-benzofuran-5-amine
SMILESCc1ccc(CNc2ccc3c(c2)CCO3)cc1Br
InChIInChI=1S/C16H16BrNO/c1-11-2-3-12(8-15(11)17)10-18-14-4-5-16-13(9-14)6-7-19-16/h2-5,8-9,18H,6-7,10H2,1H3
InChIKeySEPSBMQLQASSRO-UHFFFAOYSA-N
MW318.21 g/mol
LogP4.30
Rot. Bonds3

About N-[(3-bromo-4-methylphenyl)methyl]-2,3-dihydro-1-benzofuran-5-amine

N-[(3-bromo-4-methylphenyl)methyl]-2,3-dihydro-1-benzofuran-5-amine (PubChem CID 105401308) has the molecular formula C16H16BrNO and a molecular weight of 318.21 g/mol. Its IUPAC name is N-[(3-bromo-4-methylphenyl)methyl]-2,3-dihydro-1-benzofuran-5-amine.

Molecular Properties

Compound NameN-[(3-bromo-4-methylphenyl)methyl]-2,3-dihydro-1-benzofuran-5-amine
PubChem CID105401308
Molecular FormulaC16H16BrNO
Molecular Weight318.21 g/mol
Exact Mass317.04
IUPAC NameN-[(3-bromo-4-methylphenyl)methyl]-2,3-dihydro-1-benzofuran-5-amine
SMILESCc1ccc(CNc2ccc3c(c2)CCO3)cc1Br
InChIInChI=1S/C16H16BrNO/c1-11-2-3-12(8-15(11)17)10-18-14-4-5-16-13(9-14)6-7-19-16/h2-5,8-9,18H,6-7,10H2,1H3
InChIKeySEPSBMQLQASSRO-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

3-bromo-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-methylaniline
CID 63333075
N-[(3-bromo-4-methoxyphenyl)methyl]-2,3-dihydro-1-benzofuran-5-amine
CID 43788544
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3,5-dimethylaniline
CID 43804100
N-[(3-methylphenyl)methyl]-2,3-dihydro-1-benzofuran-5-amine
CID 43426553
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2,3-dihydro-1-benzofuran-5-amine
CID 43732713
N-[(3,4-difluorophenyl)methyl]-2,3-dihydro-1-benzofuran-5-amine
CID 43732631
N-[(1-methyl-2,3-dihydroindol-5-yl)methyl]-2,3-dihydro-1-benzofuran-5-amine
CID 62097571
N-[(4-cyclopropylphenyl)methyl]-2,3-dihydro-1-benzofuran-5-amine
CID 79969298
N-(pyridin-4-ylmethyl)-2,3-dihydro-1-benzofuran-5-amine
CID 43732659
3-bromo-N-(2,3-dihydro-1-benzofuran-5-yl)-4-methylbenzamide
CID 79466753
N-(thiophen-3-ylmethyl)-2,3-dihydro-1-benzofuran-5-amine
CID 43732662
N-(1H-pyrrol-3-ylmethyl)-2,3-dihydro-1-benzofuran-5-amine
CID 66408734

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-methylphenyl)methyl]-2,3-dihydro-1-benzofuran-5-amine?
The IUPAC name of N-[(3-bromo-4-methylphenyl)methyl]-2,3-dihydro-1-benzofuran-5-amine (CID 105401308) is N-[(3-bromo-4-methylphenyl)methyl]-2,3-dihydro-1-benzofuran-5-amine.
What is the SMILES notation for N-[(3-bromo-4-methylphenyl)methyl]-2,3-dihydro-1-benzofuran-5-amine?
The canonical SMILES for N-[(3-bromo-4-methylphenyl)methyl]-2,3-dihydro-1-benzofuran-5-amine is Cc1ccc(CNc2ccc3c(c2)CCO3)cc1Br.
What is the InChIKey of N-[(3-bromo-4-methylphenyl)methyl]-2,3-dihydro-1-benzofuran-5-amine?
The InChIKey is SEPSBMQLQASSRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO/c1-11-2-3-12(8-15(11)17)10-18-14-4-5-16-13(9-14)6-7-19-16/h2-5,8-9,18H,6-7,10H2,1H3.
What are the key properties of N-[(3-bromo-4-methylphenyl)methyl]-2,3-dihydro-1-benzofuran-5-amine?
N-[(3-bromo-4-methylphenyl)methyl]-2,3-dihydro-1-benzofuran-5-amine 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 N-[(3-bromo-4-methylphenyl)methyl]-2,3-dihydro-1-benzofuran-5-amine is sourced from PubChem (CID 105401308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).