(2S)-2-(3-bromophenyl)-4-(oxan-4-ylmethyl)morpholine

C16H22BrNO2 — CID 95315646

IUPAC(2S)-2-(3-bromophenyl)-4-(oxan-4-ylmethyl)morpholine
SMILESBrc1cccc([C@H]2CN(CC3CCOCC3)CCO2)c1
InChIInChI=1S/C16H22BrNO2/c17-15-3-1-2-14(10-15)16-12-18(6-9-20-16)11-13-4-7-19-8-5-13/h1-3,10,13,16H,4-9,11-12H2/t16-/m1/s1
InChIKeyKNAQJVMMUKRKLD-MRXNPFEDSA-N
MW340.26 g/mol
LogP3.25
Rot. Bonds3

About (2S)-2-(3-bromophenyl)-4-(oxan-4-ylmethyl)morpholine

(2S)-2-(3-bromophenyl)-4-(oxan-4-ylmethyl)morpholine (PubChem CID 95315646) has the molecular formula C16H22BrNO2 and a molecular weight of 340.26 g/mol. Its IUPAC name is (2S)-2-(3-bromophenyl)-4-(oxan-4-ylmethyl)morpholine.

Molecular Properties

Compound Name(2S)-2-(3-bromophenyl)-4-(oxan-4-ylmethyl)morpholine
PubChem CID95315646
Molecular FormulaC16H22BrNO2
Molecular Weight340.26 g/mol
Exact Mass339.08
IUPAC Name(2S)-2-(3-bromophenyl)-4-(oxan-4-ylmethyl)morpholine
SMILESBrc1cccc([C@H]2CN(CC3CCOCC3)CCO2)c1
InChIInChI=1S/C16H22BrNO2/c17-15-3-1-2-14(10-15)16-12-18(6-9-20-16)11-13-4-7-19-8-5-13/h1-3,10,13,16H,4-9,11-12H2/t16-/m1/s1
InChIKeyKNAQJVMMUKRKLD-MRXNPFEDSA-N
XLogP3.25
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.26
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-bromophenyl)-4-(oxan-4-ylmethyl)morpholine?
The IUPAC name of (2S)-2-(3-bromophenyl)-4-(oxan-4-ylmethyl)morpholine (CID 95315646) is (2S)-2-(3-bromophenyl)-4-(oxan-4-ylmethyl)morpholine.
What is the SMILES notation for (2S)-2-(3-bromophenyl)-4-(oxan-4-ylmethyl)morpholine?
The canonical SMILES for (2S)-2-(3-bromophenyl)-4-(oxan-4-ylmethyl)morpholine is Brc1cccc([C@H]2CN(CC3CCOCC3)CCO2)c1.
What is the InChIKey of (2S)-2-(3-bromophenyl)-4-(oxan-4-ylmethyl)morpholine?
The InChIKey is KNAQJVMMUKRKLD-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H22BrNO2/c17-15-3-1-2-14(10-15)16-12-18(6-9-20-16)11-13-4-7-19-8-5-13/h1-3,10,13,16H,4-9,11-12H2/t16-/m1/s1.
What are the key properties of (2S)-2-(3-bromophenyl)-4-(oxan-4-ylmethyl)morpholine?
(2S)-2-(3-bromophenyl)-4-(oxan-4-ylmethyl)morpholine has a molecular weight of 340.26 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-bromophenyl)-4-(oxan-4-ylmethyl)morpholine is sourced from PubChem (CID 95315646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).