5-bromo-N-methoxy-7-propan-2-yl-2,3-dihydro-1-benzofuran-3-amine

C12H16BrNO2 — CID 115402549

IUPAC5-bromo-N-methoxy-7-propan-2-yl-2,3-dihydro-1-benzofuran-3-amine
SMILESCONC1COc2c(C(C)C)cc(Br)cc21
InChIInChI=1S/C12H16BrNO2/c1-7(2)9-4-8(13)5-10-11(14-15-3)6-16-12(9)10/h4-5,7,11,14H,6H2,1-3H3
InChIKeyRXHYIOROXABJPQ-UHFFFAOYSA-N
MW286.17 g/mol
LogP3.16
Rot. Bonds3

About 5-bromo-N-methoxy-7-propan-2-yl-2,3-dihydro-1-benzofuran-3-amine

5-bromo-N-methoxy-7-propan-2-yl-2,3-dihydro-1-benzofuran-3-amine (PubChem CID 115402549) has the molecular formula C12H16BrNO2 and a molecular weight of 286.17 g/mol. Its IUPAC name is 5-bromo-N-methoxy-7-propan-2-yl-2,3-dihydro-1-benzofuran-3-amine.

Molecular Properties

Compound Name5-bromo-N-methoxy-7-propan-2-yl-2,3-dihydro-1-benzofuran-3-amine
PubChem CID115402549
Molecular FormulaC12H16BrNO2
Molecular Weight286.17 g/mol
Exact Mass285.04
IUPAC Name5-bromo-N-methoxy-7-propan-2-yl-2,3-dihydro-1-benzofuran-3-amine
SMILESCONC1COc2c(C(C)C)cc(Br)cc21
InChIInChI=1S/C12H16BrNO2/c1-7(2)9-4-8(13)5-10-11(14-15-3)6-16-12(9)10/h4-5,7,11,14H,6H2,1-3H3
InChIKeyRXHYIOROXABJPQ-UHFFFAOYSA-N
XLogP3.16
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.17
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-bromo-7-propan-2-yl-2,3-dihydro-1-benzofuran-3-ol
CID 115403013
7-bromo-N-methoxy-2,3-dihydro-1-benzofuran-3-amine
CID 81481939
5,7-dibromo-N-propan-2-yl-2,3-dihydro-1-benzofuran-3-amine
CID 64719068
(5R)-7-bromo-9-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-ol
CID 115403011
6-bromo-N-ethyl-2,2-dimethyl-8-propan-2-yl-3,4-dihydrochromen-4-amine
CID 115402563
5,7-dibromo-N-ethyl-2,3-dihydro-1-benzofuran-3-amine
CID 64719518
7-iodo-N-methoxy-2,3-dihydro-1-benzofuran-3-amine
CID 114287283
7-bromo-5-methyl-N-propan-2-yl-2,3-dihydro-1-benzofuran-3-amine
CID 43512238
5-bromo-7-propan-2-yl-2,3-dihydro-1-benzofuran
CID 59446392
6-bromo-2,2-dimethyl-8-propan-2-yl-3,4-dihydrochromen-4-amine
CID 113302997
5-bromo-N-cyclopropyl-7-fluoro-2,3-dihydro-1-benzofuran-3-amine
CID 43512253
9-bromo-N,7-dimethoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 104831086

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-methoxy-7-propan-2-yl-2,3-dihydro-1-benzofuran-3-amine?
The IUPAC name of 5-bromo-N-methoxy-7-propan-2-yl-2,3-dihydro-1-benzofuran-3-amine (CID 115402549) is 5-bromo-N-methoxy-7-propan-2-yl-2,3-dihydro-1-benzofuran-3-amine.
What is the SMILES notation for 5-bromo-N-methoxy-7-propan-2-yl-2,3-dihydro-1-benzofuran-3-amine?
The canonical SMILES for 5-bromo-N-methoxy-7-propan-2-yl-2,3-dihydro-1-benzofuran-3-amine is CONC1COc2c(C(C)C)cc(Br)cc21.
What is the InChIKey of 5-bromo-N-methoxy-7-propan-2-yl-2,3-dihydro-1-benzofuran-3-amine?
The InChIKey is RXHYIOROXABJPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO2/c1-7(2)9-4-8(13)5-10-11(14-15-3)6-16-12(9)10/h4-5,7,11,14H,6H2,1-3H3.
What are the key properties of 5-bromo-N-methoxy-7-propan-2-yl-2,3-dihydro-1-benzofuran-3-amine?
5-bromo-N-methoxy-7-propan-2-yl-2,3-dihydro-1-benzofuran-3-amine has a molecular weight of 286.17 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-methoxy-7-propan-2-yl-2,3-dihydro-1-benzofuran-3-amine is sourced from PubChem (CID 115402549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).