N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2,3-dihydro-1-benzofuran-5-amine

C16H14BrNO3 — CID 43732713

IUPACN-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2,3-dihydro-1-benzofuran-5-amine
SMILESBrc1cc(CNc2ccc3c(c2)CCO3)cc2c1OCO2
InChIInChI=1S/C16H14BrNO3/c17-13-5-10(6-15-16(13)21-9-20-15)8-18-12-1-2-14-11(7-12)3-4-19-14/h1-2,5-7,18H,3-4,8-9H2
InChIKeyVDNDKIRSFUTVPU-UHFFFAOYSA-N
MW348.20 g/mol
LogP3.72
Rot. Bonds3

About N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2,3-dihydro-1-benzofuran-5-amine

N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2,3-dihydro-1-benzofuran-5-amine (PubChem CID 43732713) has the molecular formula C16H14BrNO3 and a molecular weight of 348.20 g/mol. Its IUPAC name is N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2,3-dihydro-1-benzofuran-5-amine.

Molecular Properties

Compound NameN-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2,3-dihydro-1-benzofuran-5-amine
PubChem CID43732713
Molecular FormulaC16H14BrNO3
Molecular Weight348.20 g/mol
Exact Mass347.02
IUPAC NameN-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2,3-dihydro-1-benzofuran-5-amine
SMILESBrc1cc(CNc2ccc3c(c2)CCO3)cc2c1OCO2
InChIInChI=1S/C16H14BrNO3/c17-13-5-10(6-15-16(13)21-9-20-15)8-18-12-1-2-14-11(7-12)3-4-19-14/h1-2,5-7,18H,3-4,8-9H2
InChIKeyVDNDKIRSFUTVPU-UHFFFAOYSA-N
XLogP3.72
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.20
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-bromo-4-methylphenyl)methyl]-2,3-dihydro-1-benzofuran-5-amine
CID 105401308
N-(1,3-benzodioxol-4-ylmethyl)-2,3-dihydro-1-benzofuran-5-amine
CID 43732597
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-methylaniline
CID 43326606
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-4-chloro-3-fluoroaniline
CID 43721491
N-[(3-bromo-4-methoxyphenyl)methyl]-2,3-dihydro-1-benzofuran-5-amine
CID 43788544
2-[4-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]phenyl]acetonitrile
CID 43722243
N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3,4-difluoroaniline
CID 43326722
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
CID 55378485
3-bromo-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-methylaniline
CID 63333075
N-[(4-bromo-2-fluorophenyl)methyl]-2,3-dihydro-1-benzofuran-5-amine
CID 43426557
N-(pyridin-4-ylmethyl)-2,3-dihydro-1-benzofuran-5-amine
CID 43732659
5-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-1-methylpyridin-2-one
CID 60932086

Frequently Asked Questions

What is the IUPAC name of N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2,3-dihydro-1-benzofuran-5-amine?
The IUPAC name of N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2,3-dihydro-1-benzofuran-5-amine (CID 43732713) is N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2,3-dihydro-1-benzofuran-5-amine.
What is the SMILES notation for N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2,3-dihydro-1-benzofuran-5-amine?
The canonical SMILES for N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2,3-dihydro-1-benzofuran-5-amine is Brc1cc(CNc2ccc3c(c2)CCO3)cc2c1OCO2.
What is the InChIKey of N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2,3-dihydro-1-benzofuran-5-amine?
The InChIKey is VDNDKIRSFUTVPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrNO3/c17-13-5-10(6-15-16(13)21-9-20-15)8-18-12-1-2-14-11(7-12)3-4-19-14/h1-2,5-7,18H,3-4,8-9H2.
What are the key properties of N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2,3-dihydro-1-benzofuran-5-amine?
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2,3-dihydro-1-benzofuran-5-amine has a molecular weight of 348.20 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2,3-dihydro-1-benzofuran-5-amine is sourced from PubChem (CID 43732713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).