(2R)-1-[[(2S)-butan-2-yl]-[(3-methylphenyl)methyl]amino]-3-(2-methylphenoxy)propan-2-ol

C22H31NO2 — CID 99732486

IUPAC(2R)-1-[[(2S)-butan-2-yl]-[(3-methylphenyl)methyl]amino]-3-(2-methylphenoxy)propan-2-ol
SMILESCC[C@H](C)N(Cc1cccc(C)c1)C[C@@H](O)COc1ccccc1C
InChIInChI=1S/C22H31NO2/c1-5-19(4)23(14-20-11-8-9-17(2)13-20)15-21(24)16-25-22-12-7-6-10-18(22)3/h6-13,19,21,24H,5,14-16H2,1-4H3/t19-,21+/m0/s1
InChIKeyCYEWWCOQGVJLTK-PZJWPPBQSA-N
MW341.50 g/mol
LogP4.34
Rot. Bonds9

About (2R)-1-[[(2S)-butan-2-yl]-[(3-methylphenyl)methyl]amino]-3-(2-methylphenoxy)propan-2-ol

(2R)-1-[[(2S)-butan-2-yl]-[(3-methylphenyl)methyl]amino]-3-(2-methylphenoxy)propan-2-ol (PubChem CID 99732486) has the molecular formula C22H31NO2 and a molecular weight of 341.50 g/mol. Its IUPAC name is (2R)-1-[[(2S)-butan-2-yl]-[(3-methylphenyl)methyl]amino]-3-(2-methylphenoxy)propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[[(2S)-butan-2-yl]-[(3-methylphenyl)methyl]amino]-3-(2-methylphenoxy)propan-2-ol
PubChem CID99732486
Molecular FormulaC22H31NO2
Molecular Weight341.50 g/mol
Exact Mass341.24
IUPAC Name(2R)-1-[[(2S)-butan-2-yl]-[(3-methylphenyl)methyl]amino]-3-(2-methylphenoxy)propan-2-ol
SMILESCC[C@H](C)N(Cc1cccc(C)c1)C[C@@H](O)COc1ccccc1C
InChIInChI=1S/C22H31NO2/c1-5-19(4)23(14-20-11-8-9-17(2)13-20)15-21(24)16-25-22-12-7-6-10-18(22)3/h6-13,19,21,24H,5,14-16H2,1-4H3/t19-,21+/m0/s1
InChIKeyCYEWWCOQGVJLTK-PZJWPPBQSA-N
XLogP4.34
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.50
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2R)-1-[[(2S)-butan-2-yl]-[(3-methylphenyl)methyl]amino]-3-(2-methylphenoxy)propan-2-ol with MolForge

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Related Compounds

1-[butan-2-yl-[(3-methylphenyl)methyl]amino]-3-phenoxypropan-2-ol
CID 24717307
(2R)-1-[[(2R)-butan-2-yl]-[(2-methylphenyl)methyl]amino]-3-(2-methylphenoxy)propan-2-ol
CID 99732501
1-[butan-2-yl-[(4-methoxyphenyl)methyl]amino]-3-(2-methylphenoxy)propan-2-ol
CID 46007607
(2R)-1-[[(2R)-butan-2-yl]-[(3-methylphenyl)methyl]amino]-3-(4-chlorophenoxy)propan-2-ol
CID 99732489
(2R)-1-[(4-fluorophenyl)methyl-propan-2-ylamino]-3-(2-methylphenoxy)propan-2-ol
CID 93164105
(2S)-1-[benzyl(propan-2-yl)amino]-3-(3-methylphenoxy)propan-2-ol
CID 125487705
1-[benzyl(methyl)amino]-3-(2-methylphenoxy)propan-2-ol
CID 117067141
(2S)-1-[(3-methylphenyl)methyl-propan-2-ylamino]-3-phenylpropan-2-ol
CID 93162276
(2S)-1-[benzyl-[(3-fluorophenyl)methyl]amino]-3-(2-methylphenoxy)propan-2-ol
CID 93164915
1-[benzyl-[(3-fluorophenyl)methyl]amino]-3-(2-methylphenoxy)propan-2-ol
CID 46007957
(2S)-1-[benzyl(propyl)amino]-3-(2-methylphenoxy)propan-2-ol
CID 93161495
(2R)-1-[benzyl-[(4-methylphenyl)methyl]amino]-3-(2-methylphenoxy)propan-2-ol
CID 93163727

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[[(2S)-butan-2-yl]-[(3-methylphenyl)methyl]amino]-3-(2-methylphenoxy)propan-2-ol?
The IUPAC name of (2R)-1-[[(2S)-butan-2-yl]-[(3-methylphenyl)methyl]amino]-3-(2-methylphenoxy)propan-2-ol (CID 99732486) is (2R)-1-[[(2S)-butan-2-yl]-[(3-methylphenyl)methyl]amino]-3-(2-methylphenoxy)propan-2-ol.
What is the SMILES notation for (2R)-1-[[(2S)-butan-2-yl]-[(3-methylphenyl)methyl]amino]-3-(2-methylphenoxy)propan-2-ol?
The canonical SMILES for (2R)-1-[[(2S)-butan-2-yl]-[(3-methylphenyl)methyl]amino]-3-(2-methylphenoxy)propan-2-ol is CC[C@H](C)N(Cc1cccc(C)c1)C[C@@H](O)COc1ccccc1C.
What is the InChIKey of (2R)-1-[[(2S)-butan-2-yl]-[(3-methylphenyl)methyl]amino]-3-(2-methylphenoxy)propan-2-ol?
The InChIKey is CYEWWCOQGVJLTK-PZJWPPBQSA-N. The full InChI is InChI=1S/C22H31NO2/c1-5-19(4)23(14-20-11-8-9-17(2)13-20)15-21(24)16-25-22-12-7-6-10-18(22)3/h6-13,19,21,24H,5,14-16H2,1-4H3/t19-,21+/m0/s1.
What are the key properties of (2R)-1-[[(2S)-butan-2-yl]-[(3-methylphenyl)methyl]amino]-3-(2-methylphenoxy)propan-2-ol?
(2R)-1-[[(2S)-butan-2-yl]-[(3-methylphenyl)methyl]amino]-3-(2-methylphenoxy)propan-2-ol has a molecular weight of 341.50 g/mol, XLogP of 4.34, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[[(2S)-butan-2-yl]-[(3-methylphenyl)methyl]amino]-3-(2-methylphenoxy)propan-2-ol is sourced from PubChem (CID 99732486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).