(3S)-4-bromo-6-methyl-2,3-dihydro-1-benzofuran-3-amine

C9H10BrNO — CID 130741516

IUPAC(3S)-4-bromo-6-methyl-2,3-dihydro-1-benzofuran-3-amine
SMILESCc1cc(Br)c2c(c1)OC[C@H]2N
InChIInChI=1S/C9H10BrNO/c1-5-2-6(10)9-7(11)4-12-8(9)3-5/h2-3,7H,4,11H2,1H3/t7-/m1/s1
InChIKeyKNFCSJRTIFOXNG-SSDOTTSWSA-N
MW228.09 g/mol
LogP2.15
Rot. Bonds

About (3S)-4-bromo-6-methyl-2,3-dihydro-1-benzofuran-3-amine

(3S)-4-bromo-6-methyl-2,3-dihydro-1-benzofuran-3-amine (PubChem CID 130741516) has the molecular formula C9H10BrNO and a molecular weight of 228.09 g/mol. Its IUPAC name is (3S)-4-bromo-6-methyl-2,3-dihydro-1-benzofuran-3-amine.

Molecular Properties

Compound Name(3S)-4-bromo-6-methyl-2,3-dihydro-1-benzofuran-3-amine
PubChem CID130741516
Molecular FormulaC9H10BrNO
Molecular Weight228.09 g/mol
Exact Mass226.99
IUPAC Name(3S)-4-bromo-6-methyl-2,3-dihydro-1-benzofuran-3-amine
SMILESCc1cc(Br)c2c(c1)OC[C@H]2N
InChIInChI=1S/C9H10BrNO/c1-5-2-6(10)9-7(11)4-12-8(9)3-5/h2-3,7H,4,11H2,1H3/t7-/m1/s1
InChIKeyKNFCSJRTIFOXNG-SSDOTTSWSA-N
XLogP2.15
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.09
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-3-amino-6-bromo-2,3-dihydro-1-benzofuran-4-ol
CID 131101542
(5-bromo-7-methyl-3,4-dihydro-2H-1,4-benzoxazin-3-yl)methanamine
CID 143663551
(3S,4S)-4-amino-5-fluoro-7-methyl-3,4-dihydro-2H-chromen-3-ol
CID 130755556
(4R)-5,7-dibromo-3,4-dihydro-2H-chromen-4-amine
CID 72942879
4,6-difluoro-2,3-dihydro-1-benzofuran-3-amine;hydrochloride
CID 75480738
(3R)-4-iodo-6-methoxy-2,3-dihydro-1-benzofuran-3-amine
CID 131002588
(3S)-4-chloro-6-methoxy-2,3-dihydro-1-benzofuran-3-amine
CID 130625417
(3R)-5-bromo-6-fluoro-2,3-dihydro-1-benzofuran-3-amine
CID 99454508
(3R)-5-iodo-4-methyl-2,3-dihydro-1-benzofuran-3-amine
CID 131165587
(3R)-3-amino-6-iodo-2,3-dihydro-1-benzofuran-4-ol
CID 130673906
(3S)-5-bromo-6-fluoro-2,3-dihydro-1-benzofuran-3-amine
CID 99454509
(3S)-3-amino-6-iodo-2,3-dihydro-1-benzofuran-4-ol
CID 130615232

Frequently Asked Questions

What is the IUPAC name of (3S)-4-bromo-6-methyl-2,3-dihydro-1-benzofuran-3-amine?
The IUPAC name of (3S)-4-bromo-6-methyl-2,3-dihydro-1-benzofuran-3-amine (CID 130741516) is (3S)-4-bromo-6-methyl-2,3-dihydro-1-benzofuran-3-amine.
What is the SMILES notation for (3S)-4-bromo-6-methyl-2,3-dihydro-1-benzofuran-3-amine?
The canonical SMILES for (3S)-4-bromo-6-methyl-2,3-dihydro-1-benzofuran-3-amine is Cc1cc(Br)c2c(c1)OC[C@H]2N.
What is the InChIKey of (3S)-4-bromo-6-methyl-2,3-dihydro-1-benzofuran-3-amine?
The InChIKey is KNFCSJRTIFOXNG-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H10BrNO/c1-5-2-6(10)9-7(11)4-12-8(9)3-5/h2-3,7H,4,11H2,1H3/t7-/m1/s1.
What are the key properties of (3S)-4-bromo-6-methyl-2,3-dihydro-1-benzofuran-3-amine?
(3S)-4-bromo-6-methyl-2,3-dihydro-1-benzofuran-3-amine has a molecular weight of 228.09 g/mol, XLogP of 2.15, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-bromo-6-methyl-2,3-dihydro-1-benzofuran-3-amine is sourced from PubChem (CID 130741516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).