(3S)-3-(2-bromo-4-methylphenyl)morpholine;hydrochloride

C11H15BrClNO — CID 171193090

IUPAC(3S)-3-(2-bromo-4-methylphenyl)morpholine;hydrochloride
SMILESCc1ccc([C@H]2COCCN2)c(Br)c1.Cl
InChIInChI=1S/C11H14BrNO.ClH/c1-8-2-3-9(10(12)6-8)11-7-14-5-4-13-11;/h2-3,6,11,13H,4-5,7H2,1H3;1H/t11-;/m1./s1
InChIKeyCHFCJBGYVPQDBG-RFVHGSKJSA-N
MW292.60 g/mol
LogP2.84
Rot. Bonds1

About (3S)-3-(2-bromo-4-methylphenyl)morpholine;hydrochloride

(3S)-3-(2-bromo-4-methylphenyl)morpholine;hydrochloride (PubChem CID 171193090) has the molecular formula C11H15BrClNO and a molecular weight of 292.60 g/mol. Its IUPAC name is (3S)-3-(2-bromo-4-methylphenyl)morpholine;hydrochloride.

Molecular Properties

Compound Name(3S)-3-(2-bromo-4-methylphenyl)morpholine;hydrochloride
PubChem CID171193090
Molecular FormulaC11H15BrClNO
Molecular Weight292.60 g/mol
Exact Mass291.00
IUPAC Name(3S)-3-(2-bromo-4-methylphenyl)morpholine;hydrochloride
SMILESCc1ccc([C@H]2COCCN2)c(Br)c1.Cl
InChIInChI=1S/C11H14BrNO.ClH/c1-8-2-3-9(10(12)6-8)11-7-14-5-4-13-11;/h2-3,6,11,13H,4-5,7H2,1H3;1H/t11-;/m1./s1
InChIKeyCHFCJBGYVPQDBG-RFVHGSKJSA-N
XLogP2.84
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.60
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2-bromo-4-methylphenyl)morpholine;hydrochloride?
The IUPAC name of (3S)-3-(2-bromo-4-methylphenyl)morpholine;hydrochloride (CID 171193090) is (3S)-3-(2-bromo-4-methylphenyl)morpholine;hydrochloride.
What is the SMILES notation for (3S)-3-(2-bromo-4-methylphenyl)morpholine;hydrochloride?
The canonical SMILES for (3S)-3-(2-bromo-4-methylphenyl)morpholine;hydrochloride is Cc1ccc([C@H]2COCCN2)c(Br)c1.Cl.
What is the InChIKey of (3S)-3-(2-bromo-4-methylphenyl)morpholine;hydrochloride?
The InChIKey is CHFCJBGYVPQDBG-RFVHGSKJSA-N. The full InChI is InChI=1S/C11H14BrNO.ClH/c1-8-2-3-9(10(12)6-8)11-7-14-5-4-13-11;/h2-3,6,11,13H,4-5,7H2,1H3;1H/t11-;/m1./s1.
What are the key properties of (3S)-3-(2-bromo-4-methylphenyl)morpholine;hydrochloride?
(3S)-3-(2-bromo-4-methylphenyl)morpholine;hydrochloride has a molecular weight of 292.60 g/mol, XLogP of 2.84, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2-bromo-4-methylphenyl)morpholine;hydrochloride is sourced from PubChem (CID 171193090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).