(3aR,4R,9aS)-6-bromo-N-phenyl-3,3a,4,9a-tetrahydro-2H-furo[2,3-b]chromen-4-amine

C17H16BrNO2 — CID 101448693

IUPAC(3aR,4R,9aS)-6-bromo-N-phenyl-3,3a,4,9a-tetrahydro-2H-furo[2,3-b]chromen-4-amine
SMILESBrc1ccc2c(c1)[C@H](Nc1ccccc1)[C@H]1CCO[C@H]1O2
InChIInChI=1S/C17H16BrNO2/c18-11-6-7-15-14(10-11)16(13-8-9-20-17(13)21-15)19-12-4-2-1-3-5-12/h1-7,10,13,16-17,19H,8-9H2/t13-,16-,17+/m1/s1
InChIKeySEWWAQUEIFNUKW-XYPHTWIQSA-N
MW346.22 g/mol
LogP4.36
Rot. Bonds2

About (3aR,4R,9aS)-6-bromo-N-phenyl-3,3a,4,9a-tetrahydro-2H-furo[2,3-b]chromen-4-amine

(3aR,4R,9aS)-6-bromo-N-phenyl-3,3a,4,9a-tetrahydro-2H-furo[2,3-b]chromen-4-amine (PubChem CID 101448693) has the molecular formula C17H16BrNO2 and a molecular weight of 346.22 g/mol. Its IUPAC name is (3aR,4R,9aS)-6-bromo-N-phenyl-3,3a,4,9a-tetrahydro-2H-furo[2,3-b]chromen-4-amine.

Molecular Properties

Compound Name(3aR,4R,9aS)-6-bromo-N-phenyl-3,3a,4,9a-tetrahydro-2H-furo[2,3-b]chromen-4-amine
PubChem CID101448693
Molecular FormulaC17H16BrNO2
Molecular Weight346.22 g/mol
Exact Mass345.04
IUPAC Name(3aR,4R,9aS)-6-bromo-N-phenyl-3,3a,4,9a-tetrahydro-2H-furo[2,3-b]chromen-4-amine
SMILESBrc1ccc2c(c1)[C@H](Nc1ccccc1)[C@H]1CCO[C@H]1O2
InChIInChI=1S/C17H16BrNO2/c18-11-6-7-15-14(10-11)16(13-8-9-20-17(13)21-15)19-12-4-2-1-3-5-12/h1-7,10,13,16-17,19H,8-9H2/t13-,16-,17+/m1/s1
InChIKeySEWWAQUEIFNUKW-XYPHTWIQSA-N
XLogP4.36
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.22
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,9aS)-6-bromo-N-phenyl-3,3a,4,9a-tetrahydro-2H-furo[2,3-b]chromen-4-amine?
The IUPAC name of (3aR,4R,9aS)-6-bromo-N-phenyl-3,3a,4,9a-tetrahydro-2H-furo[2,3-b]chromen-4-amine (CID 101448693) is (3aR,4R,9aS)-6-bromo-N-phenyl-3,3a,4,9a-tetrahydro-2H-furo[2,3-b]chromen-4-amine.
What is the SMILES notation for (3aR,4R,9aS)-6-bromo-N-phenyl-3,3a,4,9a-tetrahydro-2H-furo[2,3-b]chromen-4-amine?
The canonical SMILES for (3aR,4R,9aS)-6-bromo-N-phenyl-3,3a,4,9a-tetrahydro-2H-furo[2,3-b]chromen-4-amine is Brc1ccc2c(c1)[C@H](Nc1ccccc1)[C@H]1CCO[C@H]1O2.
What is the InChIKey of (3aR,4R,9aS)-6-bromo-N-phenyl-3,3a,4,9a-tetrahydro-2H-furo[2,3-b]chromen-4-amine?
The InChIKey is SEWWAQUEIFNUKW-XYPHTWIQSA-N. The full InChI is InChI=1S/C17H16BrNO2/c18-11-6-7-15-14(10-11)16(13-8-9-20-17(13)21-15)19-12-4-2-1-3-5-12/h1-7,10,13,16-17,19H,8-9H2/t13-,16-,17+/m1/s1.
What are the key properties of (3aR,4R,9aS)-6-bromo-N-phenyl-3,3a,4,9a-tetrahydro-2H-furo[2,3-b]chromen-4-amine?
(3aR,4R,9aS)-6-bromo-N-phenyl-3,3a,4,9a-tetrahydro-2H-furo[2,3-b]chromen-4-amine has a molecular weight of 346.22 g/mol, XLogP of 4.36, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,9aS)-6-bromo-N-phenyl-3,3a,4,9a-tetrahydro-2H-furo[2,3-b]chromen-4-amine is sourced from PubChem (CID 101448693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).