(2R)-1-[[(2S)-butan-2-yl]-[(3-methoxyphenyl)methyl]amino]-3-phenylmethoxypropan-2-ol

C22H31NO3 — CID 99732505

IUPAC(2R)-1-[[(2S)-butan-2-yl]-[(3-methoxyphenyl)methyl]amino]-3-phenylmethoxypropan-2-ol
SMILESCC[C@H](C)N(Cc1cccc(OC)c1)C[C@@H](O)COCc1ccccc1
InChIInChI=1S/C22H31NO3/c1-4-18(2)23(14-20-11-8-12-22(13-20)25-3)15-21(24)17-26-16-19-9-6-5-7-10-19/h5-13,18,21,24H,4,14-17H2,1-3H3/t18-,21+/m0/s1
InChIKeyZNMWFMRGPAPBGG-GHTZIAJQSA-N
MW357.49 g/mol
LogP3.87
Rot. Bonds11

About (2R)-1-[[(2S)-butan-2-yl]-[(3-methoxyphenyl)methyl]amino]-3-phenylmethoxypropan-2-ol

(2R)-1-[[(2S)-butan-2-yl]-[(3-methoxyphenyl)methyl]amino]-3-phenylmethoxypropan-2-ol (PubChem CID 99732505) has the molecular formula C22H31NO3 and a molecular weight of 357.49 g/mol. Its IUPAC name is (2R)-1-[[(2S)-butan-2-yl]-[(3-methoxyphenyl)methyl]amino]-3-phenylmethoxypropan-2-ol.

Molecular Properties

Compound Name(2R)-1-[[(2S)-butan-2-yl]-[(3-methoxyphenyl)methyl]amino]-3-phenylmethoxypropan-2-ol
PubChem CID99732505
Molecular FormulaC22H31NO3
Molecular Weight357.49 g/mol
Exact Mass357.23
IUPAC Name(2R)-1-[[(2S)-butan-2-yl]-[(3-methoxyphenyl)methyl]amino]-3-phenylmethoxypropan-2-ol
SMILESCC[C@H](C)N(Cc1cccc(OC)c1)C[C@@H](O)COCc1ccccc1
InChIInChI=1S/C22H31NO3/c1-4-18(2)23(14-20-11-8-12-22(13-20)25-3)15-21(24)17-26-16-19-9-6-5-7-10-19/h5-13,18,21,24H,4,14-17H2,1-3H3/t18-,21+/m0/s1
InChIKeyZNMWFMRGPAPBGG-GHTZIAJQSA-N
XLogP3.87
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.49
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R)-1-[[(2S)-butan-2-yl]-[(3-methoxyphenyl)methyl]amino]-3-phenylmethoxypropan-2-ol with MolForge

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Related Compounds

(2R)-1-[[(2R)-butan-2-yl]-[(4-methoxyphenyl)methyl]amino]-3-phenylmethoxypropan-2-ol
CID 99732497
(2R)-1-[[(2S)-butan-2-yl]-[(3-methoxyphenyl)methyl]amino]-3-(furan-2-ylmethoxy)propan-2-ol
CID 99730490
(2S)-1-[benzyl-[(3-methoxyphenyl)methyl]amino]-3-phenylmethoxypropan-2-ol
CID 93162067
1-[butan-2-yl-[(4-methylphenyl)methyl]amino]-3-phenylmethoxypropan-2-ol
CID 46007544
(2S)-1-[[(2S)-butan-2-yl]-[(2,5-dimethylphenyl)methyl]amino]-3-phenylmethoxypropan-2-ol
CID 93164703
1-[butan-2-yl-[(3-methylphenyl)methyl]amino]-3-phenoxypropan-2-ol
CID 24717307
(2S)-1-[[(2R)-butan-2-yl]-[(2,4-dimethylphenyl)methyl]amino]-3-phenylmethoxypropan-2-ol
CID 93162353
1-[benzyl-[(3-methoxyphenyl)methyl]amino]-3-(furan-2-ylmethoxy)propan-2-ol
CID 46007135
(2R)-1-[[(2R)-butan-2-yl]-[(4-methoxyphenyl)methyl]amino]-3-(2-methylpropoxy)propan-2-ol
CID 99729146
1-[benzyl(butan-2-yl)amino]-3-propan-2-yloxypropan-2-ol
CID 24713906
1-[butan-2-yl(thiophen-3-ylmethyl)amino]-3-phenoxypropan-2-ol
CID 42682271
(2S)-1-[benzyl-[(3-methoxyphenyl)methyl]amino]pentan-2-ol
CID 93162073

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[[(2S)-butan-2-yl]-[(3-methoxyphenyl)methyl]amino]-3-phenylmethoxypropan-2-ol?
The IUPAC name of (2R)-1-[[(2S)-butan-2-yl]-[(3-methoxyphenyl)methyl]amino]-3-phenylmethoxypropan-2-ol (CID 99732505) is (2R)-1-[[(2S)-butan-2-yl]-[(3-methoxyphenyl)methyl]amino]-3-phenylmethoxypropan-2-ol.
What is the SMILES notation for (2R)-1-[[(2S)-butan-2-yl]-[(3-methoxyphenyl)methyl]amino]-3-phenylmethoxypropan-2-ol?
The canonical SMILES for (2R)-1-[[(2S)-butan-2-yl]-[(3-methoxyphenyl)methyl]amino]-3-phenylmethoxypropan-2-ol is CC[C@H](C)N(Cc1cccc(OC)c1)C[C@@H](O)COCc1ccccc1.
What is the InChIKey of (2R)-1-[[(2S)-butan-2-yl]-[(3-methoxyphenyl)methyl]amino]-3-phenylmethoxypropan-2-ol?
The InChIKey is ZNMWFMRGPAPBGG-GHTZIAJQSA-N. The full InChI is InChI=1S/C22H31NO3/c1-4-18(2)23(14-20-11-8-12-22(13-20)25-3)15-21(24)17-26-16-19-9-6-5-7-10-19/h5-13,18,21,24H,4,14-17H2,1-3H3/t18-,21+/m0/s1.
What are the key properties of (2R)-1-[[(2S)-butan-2-yl]-[(3-methoxyphenyl)methyl]amino]-3-phenylmethoxypropan-2-ol?
(2R)-1-[[(2S)-butan-2-yl]-[(3-methoxyphenyl)methyl]amino]-3-phenylmethoxypropan-2-ol has a molecular weight of 357.49 g/mol, XLogP of 3.87, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[[(2S)-butan-2-yl]-[(3-methoxyphenyl)methyl]amino]-3-phenylmethoxypropan-2-ol is sourced from PubChem (CID 99732505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).