(4S)-7-bromo-2-(2,3-dihydro-1-benzofuran-5-yl)-3,4-dihydro-2H-chromen-4-amine

C17H16BrNO2 — CID 104945659

IUPAC(4S)-7-bromo-2-(2,3-dihydro-1-benzofuran-5-yl)-3,4-dihydro-2H-chromen-4-amine
SMILESN[C@H]1CC(c2ccc3c(c2)CCO3)Oc2cc(Br)ccc21
InChIInChI=1S/C17H16BrNO2/c18-12-2-3-13-14(19)9-16(21-17(13)8-12)10-1-4-15-11(7-10)5-6-20-15/h1-4,7-8,14,16H,5-6,9,19H2/t14-,16?/m0/s1
InChIKeySVISUHCMTBIXHP-LBAUFKAWSA-N
MW346.22 g/mol
LogP3.91
Rot. Bonds1

About (4S)-7-bromo-2-(2,3-dihydro-1-benzofuran-5-yl)-3,4-dihydro-2H-chromen-4-amine

(4S)-7-bromo-2-(2,3-dihydro-1-benzofuran-5-yl)-3,4-dihydro-2H-chromen-4-amine (PubChem CID 104945659) has the molecular formula C17H16BrNO2 and a molecular weight of 346.22 g/mol. Its IUPAC name is (4S)-7-bromo-2-(2,3-dihydro-1-benzofuran-5-yl)-3,4-dihydro-2H-chromen-4-amine.

Molecular Properties

Compound Name(4S)-7-bromo-2-(2,3-dihydro-1-benzofuran-5-yl)-3,4-dihydro-2H-chromen-4-amine
PubChem CID104945659
Molecular FormulaC17H16BrNO2
Molecular Weight346.22 g/mol
Exact Mass345.04
IUPAC Name(4S)-7-bromo-2-(2,3-dihydro-1-benzofuran-5-yl)-3,4-dihydro-2H-chromen-4-amine
SMILESN[C@H]1CC(c2ccc3c(c2)CCO3)Oc2cc(Br)ccc21
InChIInChI=1S/C17H16BrNO2/c18-12-2-3-13-14(19)9-16(21-17(13)8-12)10-1-4-15-11(7-10)5-6-20-15/h1-4,7-8,14,16H,5-6,9,19H2/t14-,16?/m0/s1
InChIKeySVISUHCMTBIXHP-LBAUFKAWSA-N
XLogP3.91
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.22
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4S)-6-chloro-2-(2,3-dihydro-1-benzofuran-5-yl)-3,4-dihydro-2H-chromen-4-amine
CID 104945210
7-bromo-2-(3-bromophenyl)-3,4-dihydro-2H-chromen-4-amine
CID 114709292
(4R)-7-bromo-2-(4-cyclopropylphenyl)-3,4-dihydro-2H-chromen-4-amine
CID 104945558
4-(4-amino-7-bromo-3,4-dihydro-2H-chromen-2-yl)-2-fluorophenol
CID 107694178
(4R)-7-bromo-2-(4-ethylphenyl)-3,4-dihydro-2H-chromen-4-amine
CID 104945365
(4S)-6-bromo-2-(4-bromophenyl)-3,4-dihydro-2H-chromen-4-amine
CID 104947173
5-[(4S)-4-amino-7-bromo-3,4-dihydro-2H-chromen-2-yl]-2-methoxyphenol
CID 104945739
(4R)-7-bromo-2-[3-(difluoromethyl)phenyl]-3,4-dihydro-2H-chromen-4-amine
CID 104945469
(4R)-7-bromo-2-[4-(methoxymethyl)phenyl]-3,4-dihydro-2H-chromen-4-amine
CID 104945465
7-bromo-2-[4-(methoxymethyl)phenyl]-3,4-dihydro-2H-chromen-4-amine
CID 114709213
(4R)-6-bromo-2-(4-fluorophenyl)-3,4-dihydro-2H-chromen-4-amine
CID 104947434
(4R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,4-dihydro-2H-chromen-4-amine
CID 104946217

Frequently Asked Questions

What is the IUPAC name of (4S)-7-bromo-2-(2,3-dihydro-1-benzofuran-5-yl)-3,4-dihydro-2H-chromen-4-amine?
The IUPAC name of (4S)-7-bromo-2-(2,3-dihydro-1-benzofuran-5-yl)-3,4-dihydro-2H-chromen-4-amine (CID 104945659) is (4S)-7-bromo-2-(2,3-dihydro-1-benzofuran-5-yl)-3,4-dihydro-2H-chromen-4-amine.
What is the SMILES notation for (4S)-7-bromo-2-(2,3-dihydro-1-benzofuran-5-yl)-3,4-dihydro-2H-chromen-4-amine?
The canonical SMILES for (4S)-7-bromo-2-(2,3-dihydro-1-benzofuran-5-yl)-3,4-dihydro-2H-chromen-4-amine is N[C@H]1CC(c2ccc3c(c2)CCO3)Oc2cc(Br)ccc21.
What is the InChIKey of (4S)-7-bromo-2-(2,3-dihydro-1-benzofuran-5-yl)-3,4-dihydro-2H-chromen-4-amine?
The InChIKey is SVISUHCMTBIXHP-LBAUFKAWSA-N. The full InChI is InChI=1S/C17H16BrNO2/c18-12-2-3-13-14(19)9-16(21-17(13)8-12)10-1-4-15-11(7-10)5-6-20-15/h1-4,7-8,14,16H,5-6,9,19H2/t14-,16?/m0/s1.
What are the key properties of (4S)-7-bromo-2-(2,3-dihydro-1-benzofuran-5-yl)-3,4-dihydro-2H-chromen-4-amine?
(4S)-7-bromo-2-(2,3-dihydro-1-benzofuran-5-yl)-3,4-dihydro-2H-chromen-4-amine has a molecular weight of 346.22 g/mol, XLogP of 3.91, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-7-bromo-2-(2,3-dihydro-1-benzofuran-5-yl)-3,4-dihydro-2H-chromen-4-amine is sourced from PubChem (CID 104945659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).