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

C16H16BrNO2 — CID 43788544

IUPACN-[(3-bromo-4-methoxyphenyl)methyl]-2,3-dihydro-1-benzofuran-5-amine
SMILESCOc1ccc(CNc2ccc3c(c2)CCO3)cc1Br
InChIInChI=1S/C16H16BrNO2/c1-19-16-4-2-11(8-14(16)17)10-18-13-3-5-15-12(9-13)6-7-20-15/h2-5,8-9,18H,6-7,10H2,1H3
InChIKeyFTDXTMRWLLMCQB-UHFFFAOYSA-N
MW334.21 g/mol
LogP4.00
Rot. Bonds4

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

N-[(3-bromo-4-methoxyphenyl)methyl]-2,3-dihydro-1-benzofuran-5-amine (PubChem CID 43788544) has the molecular formula C16H16BrNO2 and a molecular weight of 334.21 g/mol. Its IUPAC name is N-[(3-bromo-4-methoxyphenyl)methyl]-2,3-dihydro-1-benzofuran-5-amine.

Molecular Properties

Compound NameN-[(3-bromo-4-methoxyphenyl)methyl]-2,3-dihydro-1-benzofuran-5-amine
PubChem CID43788544
Molecular FormulaC16H16BrNO2
Molecular Weight334.21 g/mol
Exact Mass333.04
IUPAC NameN-[(3-bromo-4-methoxyphenyl)methyl]-2,3-dihydro-1-benzofuran-5-amine
SMILESCOc1ccc(CNc2ccc3c(c2)CCO3)cc1Br
InChIInChI=1S/C16H16BrNO2/c1-19-16-4-2-11(8-14(16)17)10-18-13-3-5-15-12(9-13)6-7-20-15/h2-5,8-9,18H,6-7,10H2,1H3
InChIKeyFTDXTMRWLLMCQB-UHFFFAOYSA-N
XLogP4.00
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.21
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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
5-[(2,3-dihydro-1-benzofuran-5-ylamino)methyl]-2-methoxybenzonitrile
CID 65341237
3-bromo-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-methylaniline
CID 63333075
N-[(3,5-dibromo-2-methoxyphenyl)methyl]-2,3-dihydro-1-benzofuran-5-amine
CID 43788545
4-bromo-N-[(3-bromo-4-methoxyphenyl)methyl]aniline
CID 43229311
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-methoxy-5-methylaniline
CID 43804057
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
4-bromo-N-[(3-bromo-4-methoxyphenyl)methyl]-3-methylaniline
CID 993814
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-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-(methoxymethyl)aniline
CID 43804284

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-methoxyphenyl)methyl]-2,3-dihydro-1-benzofuran-5-amine?
The IUPAC name of N-[(3-bromo-4-methoxyphenyl)methyl]-2,3-dihydro-1-benzofuran-5-amine (CID 43788544) is N-[(3-bromo-4-methoxyphenyl)methyl]-2,3-dihydro-1-benzofuran-5-amine.
What is the SMILES notation for N-[(3-bromo-4-methoxyphenyl)methyl]-2,3-dihydro-1-benzofuran-5-amine?
The canonical SMILES for N-[(3-bromo-4-methoxyphenyl)methyl]-2,3-dihydro-1-benzofuran-5-amine is COc1ccc(CNc2ccc3c(c2)CCO3)cc1Br.
What is the InChIKey of N-[(3-bromo-4-methoxyphenyl)methyl]-2,3-dihydro-1-benzofuran-5-amine?
The InChIKey is FTDXTMRWLLMCQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO2/c1-19-16-4-2-11(8-14(16)17)10-18-13-3-5-15-12(9-13)6-7-20-15/h2-5,8-9,18H,6-7,10H2,1H3.
What are the key properties of N-[(3-bromo-4-methoxyphenyl)methyl]-2,3-dihydro-1-benzofuran-5-amine?
N-[(3-bromo-4-methoxyphenyl)methyl]-2,3-dihydro-1-benzofuran-5-amine has a molecular weight of 334.21 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-methoxyphenyl)methyl]-2,3-dihydro-1-benzofuran-5-amine is sourced from PubChem (CID 43788544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).