3-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-(3-methoxyphenyl)propan-1-one;hydrochloride

C19H24ClNO3 — CID 5489012

IUPAC3-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-(3-methoxyphenyl)propan-1-one;hydrochloride
SMILESCOc1cccc(C(=O)CCN[C@@H](C)[C@H](O)c2ccccc2)c1.Cl
InChIInChI=1S/C19H23NO3.ClH/c1-14(19(22)15-7-4-3-5-8-15)20-12-11-18(21)16-9-6-10-17(13-16)23-2;/h3-10,13-14,19-20,22H,11-12H2,1-2H3;1H/t14-,19-;/m0./s1
InChIKeyJMUPNNYLJGSMPK-JPJJPTBZSA-N
MW349.86 g/mol
LogP3.40
Rot. Bonds8

About 3-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-(3-methoxyphenyl)propan-1-one;hydrochloride

3-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-(3-methoxyphenyl)propan-1-one;hydrochloride (PubChem CID 5489012) has the molecular formula C19H24ClNO3 and a molecular weight of 349.86 g/mol. Its IUPAC name is 3-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-(3-methoxyphenyl)propan-1-one;hydrochloride.

Molecular Properties

Compound Name3-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-(3-methoxyphenyl)propan-1-one;hydrochloride
PubChem CID5489012
Molecular FormulaC19H24ClNO3
Molecular Weight349.86 g/mol
Exact Mass349.14
IUPAC Name3-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-(3-methoxyphenyl)propan-1-one;hydrochloride
SMILESCOc1cccc(C(=O)CCN[C@@H](C)[C@H](O)c2ccccc2)c1.Cl
InChIInChI=1S/C19H23NO3.ClH/c1-14(19(22)15-7-4-3-5-8-15)20-12-11-18(21)16-9-6-10-17(13-16)23-2;/h3-10,13-14,19-20,22H,11-12H2,1-2H3;1H/t14-,19-;/m0./s1
InChIKeyJMUPNNYLJGSMPK-JPJJPTBZSA-N
XLogP3.40
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.86
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-(3-methoxyphenyl)propan-1-one;hydrochloride?
The IUPAC name of 3-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-(3-methoxyphenyl)propan-1-one;hydrochloride (CID 5489012) is 3-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-(3-methoxyphenyl)propan-1-one;hydrochloride.
What is the SMILES notation for 3-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-(3-methoxyphenyl)propan-1-one;hydrochloride?
The canonical SMILES for 3-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-(3-methoxyphenyl)propan-1-one;hydrochloride is COc1cccc(C(=O)CCN[C@@H](C)[C@H](O)c2ccccc2)c1.Cl.
What is the InChIKey of 3-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-(3-methoxyphenyl)propan-1-one;hydrochloride?
The InChIKey is JMUPNNYLJGSMPK-JPJJPTBZSA-N. The full InChI is InChI=1S/C19H23NO3.ClH/c1-14(19(22)15-7-4-3-5-8-15)20-12-11-18(21)16-9-6-10-17(13-16)23-2;/h3-10,13-14,19-20,22H,11-12H2,1-2H3;1H/t14-,19-;/m0./s1.
What are the key properties of 3-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-(3-methoxyphenyl)propan-1-one;hydrochloride?
3-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-(3-methoxyphenyl)propan-1-one;hydrochloride has a molecular weight of 349.86 g/mol, XLogP of 3.40, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-(3-methoxyphenyl)propan-1-one;hydrochloride is sourced from PubChem (CID 5489012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).