(2S)-1-[[(2R)-butan-2-yl]-[(2,4-dimethylphenyl)methyl]amino]-3-phenylmethoxypropan-2-ol

C23H33NO2 — CID 93162353

IUPAC(2S)-1-[[(2R)-butan-2-yl]-[(2,4-dimethylphenyl)methyl]amino]-3-phenylmethoxypropan-2-ol
SMILESCC[C@@H](C)N(Cc1ccc(C)cc1C)C[C@H](O)COCc1ccccc1
InChIInChI=1S/C23H33NO2/c1-5-20(4)24(14-22-12-11-18(2)13-19(22)3)15-23(25)17-26-16-21-9-7-6-8-10-21/h6-13,20,23,25H,5,14-17H2,1-4H3/t20-,23+/m1/s1
InChIKeyGSVFDHHQPLTUFJ-OFNKIYASSA-N
MW355.52 g/mol
LogP4.48
Rot. Bonds10

About (2S)-1-[[(2R)-butan-2-yl]-[(2,4-dimethylphenyl)methyl]amino]-3-phenylmethoxypropan-2-ol

(2S)-1-[[(2R)-butan-2-yl]-[(2,4-dimethylphenyl)methyl]amino]-3-phenylmethoxypropan-2-ol (PubChem CID 93162353) has the molecular formula C23H33NO2 and a molecular weight of 355.52 g/mol. Its IUPAC name is (2S)-1-[[(2R)-butan-2-yl]-[(2,4-dimethylphenyl)methyl]amino]-3-phenylmethoxypropan-2-ol.

Molecular Properties

Compound Name(2S)-1-[[(2R)-butan-2-yl]-[(2,4-dimethylphenyl)methyl]amino]-3-phenylmethoxypropan-2-ol
PubChem CID93162353
Molecular FormulaC23H33NO2
Molecular Weight355.52 g/mol
Exact Mass355.25
IUPAC Name(2S)-1-[[(2R)-butan-2-yl]-[(2,4-dimethylphenyl)methyl]amino]-3-phenylmethoxypropan-2-ol
SMILESCC[C@@H](C)N(Cc1ccc(C)cc1C)C[C@H](O)COCc1ccccc1
InChIInChI=1S/C23H33NO2/c1-5-20(4)24(14-22-12-11-18(2)13-19(22)3)15-23(25)17-26-16-21-9-7-6-8-10-21/h6-13,20,23,25H,5,14-17H2,1-4H3/t20-,23+/m1/s1
InChIKeyGSVFDHHQPLTUFJ-OFNKIYASSA-N
XLogP4.48
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.52
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-1-[[(2R)-butan-2-yl]-[(2,4-dimethylphenyl)methyl]amino]-3-phenylmethoxypropan-2-ol with MolForge

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Related Compounds

(2S)-1-[[(2S)-butan-2-yl]-[(2,5-dimethylphenyl)methyl]amino]-3-phenylmethoxypropan-2-ol
CID 93164703
1-[butan-2-yl-[(4-methylphenyl)methyl]amino]-3-phenylmethoxypropan-2-ol
CID 46007544
(2S)-1-[[(2S)-butan-2-yl]-[(2,4-dimethylphenyl)methyl]amino]-3-(furan-2-ylmethoxy)propan-2-ol
CID 93162358
1-[(2-methylphenyl)methyl-propan-2-ylamino]-3-phenylmethoxypropan-2-ol
CID 46007981
(2R)-1-[[(2S)-butan-2-yl]-[(3-methoxyphenyl)methyl]amino]-3-phenylmethoxypropan-2-ol
CID 99732505
(2R)-1-[[(2R)-butan-2-yl]-[(4-methoxyphenyl)methyl]amino]-3-phenylmethoxypropan-2-ol
CID 99732497
(2R)-1-[[(2R)-butan-2-yl]-[(2-methylphenyl)methyl]amino]-3-prop-2-ynoxypropan-2-ol
CID 98628517
1-[butan-2-yl-[(3-methylphenyl)methyl]amino]-3-phenoxypropan-2-ol
CID 24717307
(2S)-1-[benzyl-[(2-methylphenyl)methyl]amino]-3-phenylmethoxypropan-2-ol
CID 93164962
(2R)-1-[[(2S)-butan-2-yl]-[(3-methylphenyl)methyl]amino]-3-(2-methylphenoxy)propan-2-ol
CID 99732486
(2R)-1-[[(2R)-butan-2-yl]-[(2-methylphenyl)methyl]amino]-3-(2-methylphenoxy)propan-2-ol
CID 99732501
1-[benzyl(butan-2-yl)amino]-3-propan-2-yloxypropan-2-ol
CID 24713906

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[(2R)-butan-2-yl]-[(2,4-dimethylphenyl)methyl]amino]-3-phenylmethoxypropan-2-ol?
The IUPAC name of (2S)-1-[[(2R)-butan-2-yl]-[(2,4-dimethylphenyl)methyl]amino]-3-phenylmethoxypropan-2-ol (CID 93162353) is (2S)-1-[[(2R)-butan-2-yl]-[(2,4-dimethylphenyl)methyl]amino]-3-phenylmethoxypropan-2-ol.
What is the SMILES notation for (2S)-1-[[(2R)-butan-2-yl]-[(2,4-dimethylphenyl)methyl]amino]-3-phenylmethoxypropan-2-ol?
The canonical SMILES for (2S)-1-[[(2R)-butan-2-yl]-[(2,4-dimethylphenyl)methyl]amino]-3-phenylmethoxypropan-2-ol is CC[C@@H](C)N(Cc1ccc(C)cc1C)C[C@H](O)COCc1ccccc1.
What is the InChIKey of (2S)-1-[[(2R)-butan-2-yl]-[(2,4-dimethylphenyl)methyl]amino]-3-phenylmethoxypropan-2-ol?
The InChIKey is GSVFDHHQPLTUFJ-OFNKIYASSA-N. The full InChI is InChI=1S/C23H33NO2/c1-5-20(4)24(14-22-12-11-18(2)13-19(22)3)15-23(25)17-26-16-21-9-7-6-8-10-21/h6-13,20,23,25H,5,14-17H2,1-4H3/t20-,23+/m1/s1.
What are the key properties of (2S)-1-[[(2R)-butan-2-yl]-[(2,4-dimethylphenyl)methyl]amino]-3-phenylmethoxypropan-2-ol?
(2S)-1-[[(2R)-butan-2-yl]-[(2,4-dimethylphenyl)methyl]amino]-3-phenylmethoxypropan-2-ol has a molecular weight of 355.52 g/mol, XLogP of 4.48, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[(2R)-butan-2-yl]-[(2,4-dimethylphenyl)methyl]amino]-3-phenylmethoxypropan-2-ol is sourced from PubChem (CID 93162353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).