(2S)-2-[(S)-(2-bromophenoxy)-phenylmethyl]morpholine

C17H18BrNO2 — CID 44579321

IUPAC(2S)-2-[(S)-(2-bromophenoxy)-phenylmethyl]morpholine
SMILESBrc1ccccc1O[C@@H](c1ccccc1)[C@@H]1CNCCO1
InChIInChI=1S/C17H18BrNO2/c18-14-8-4-5-9-15(14)21-17(13-6-2-1-3-7-13)16-12-19-10-11-20-16/h1-9,16-17,19H,10-12H2/t16-,17-/m0/s1
InChIKeyXTOPLFVJQKWOCT-IRXDYDNUSA-N
MW348.24 g/mol
LogP3.56
Rot. Bonds4

About (2S)-2-[(S)-(2-bromophenoxy)-phenylmethyl]morpholine

(2S)-2-[(S)-(2-bromophenoxy)-phenylmethyl]morpholine (PubChem CID 44579321) has the molecular formula C17H18BrNO2 and a molecular weight of 348.24 g/mol. Its IUPAC name is (2S)-2-[(S)-(2-bromophenoxy)-phenylmethyl]morpholine.

Molecular Properties

Compound Name(2S)-2-[(S)-(2-bromophenoxy)-phenylmethyl]morpholine
PubChem CID44579321
Molecular FormulaC17H18BrNO2
Molecular Weight348.24 g/mol
Exact Mass347.05
IUPAC Name(2S)-2-[(S)-(2-bromophenoxy)-phenylmethyl]morpholine
SMILESBrc1ccccc1O[C@@H](c1ccccc1)[C@@H]1CNCCO1
InChIInChI=1S/C17H18BrNO2/c18-14-8-4-5-9-15(14)21-17(13-6-2-1-3-7-13)16-12-19-10-11-20-16/h1-9,16-17,19H,10-12H2/t16-,17-/m0/s1
InChIKeyXTOPLFVJQKWOCT-IRXDYDNUSA-N
XLogP3.56
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.24
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(S)-(2-bromophenoxy)-phenylmethyl]morpholine?
The IUPAC name of (2S)-2-[(S)-(2-bromophenoxy)-phenylmethyl]morpholine (CID 44579321) is (2S)-2-[(S)-(2-bromophenoxy)-phenylmethyl]morpholine.
What is the SMILES notation for (2S)-2-[(S)-(2-bromophenoxy)-phenylmethyl]morpholine?
The canonical SMILES for (2S)-2-[(S)-(2-bromophenoxy)-phenylmethyl]morpholine is Brc1ccccc1O[C@@H](c1ccccc1)[C@@H]1CNCCO1.
What is the InChIKey of (2S)-2-[(S)-(2-bromophenoxy)-phenylmethyl]morpholine?
The InChIKey is XTOPLFVJQKWOCT-IRXDYDNUSA-N. The full InChI is InChI=1S/C17H18BrNO2/c18-14-8-4-5-9-15(14)21-17(13-6-2-1-3-7-13)16-12-19-10-11-20-16/h1-9,16-17,19H,10-12H2/t16-,17-/m0/s1.
What are the key properties of (2S)-2-[(S)-(2-bromophenoxy)-phenylmethyl]morpholine?
(2S)-2-[(S)-(2-bromophenoxy)-phenylmethyl]morpholine has a molecular weight of 348.24 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(S)-(2-bromophenoxy)-phenylmethyl]morpholine is sourced from PubChem (CID 44579321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).