(2S)-1-[[(2S)-butan-2-yl]-[(2,4-dimethylphenyl)methyl]amino]-3-(furan-2-ylmethoxy)propan-2-ol

C21H31NO3 — CID 93162358

IUPAC(2S)-1-[[(2S)-butan-2-yl]-[(2,4-dimethylphenyl)methyl]amino]-3-(furan-2-ylmethoxy)propan-2-ol
SMILESCC[C@H](C)N(Cc1ccc(C)cc1C)C[C@H](O)COCc1ccco1
InChIInChI=1S/C21H31NO3/c1-5-18(4)22(12-19-9-8-16(2)11-17(19)3)13-20(23)14-24-15-21-7-6-10-25-21/h6-11,18,20,23H,5,12-15H2,1-4H3/t18-,20-/m0/s1
InChIKeyJGZFLIXJRLJRJI-ICSRJNTNSA-N
MW345.48 g/mol
LogP4.07
Rot. Bonds10

About (2S)-1-[[(2S)-butan-2-yl]-[(2,4-dimethylphenyl)methyl]amino]-3-(furan-2-ylmethoxy)propan-2-ol

(2S)-1-[[(2S)-butan-2-yl]-[(2,4-dimethylphenyl)methyl]amino]-3-(furan-2-ylmethoxy)propan-2-ol (PubChem CID 93162358) has the molecular formula C21H31NO3 and a molecular weight of 345.48 g/mol. Its IUPAC name is (2S)-1-[[(2S)-butan-2-yl]-[(2,4-dimethylphenyl)methyl]amino]-3-(furan-2-ylmethoxy)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[[(2S)-butan-2-yl]-[(2,4-dimethylphenyl)methyl]amino]-3-(furan-2-ylmethoxy)propan-2-ol
PubChem CID93162358
Molecular FormulaC21H31NO3
Molecular Weight345.48 g/mol
Exact Mass345.23
IUPAC Name(2S)-1-[[(2S)-butan-2-yl]-[(2,4-dimethylphenyl)methyl]amino]-3-(furan-2-ylmethoxy)propan-2-ol
SMILESCC[C@H](C)N(Cc1ccc(C)cc1C)C[C@H](O)COCc1ccco1
InChIInChI=1S/C21H31NO3/c1-5-18(4)22(12-19-9-8-16(2)11-17(19)3)13-20(23)14-24-15-21-7-6-10-25-21/h6-11,18,20,23H,5,12-15H2,1-4H3/t18-,20-/m0/s1
InChIKeyJGZFLIXJRLJRJI-ICSRJNTNSA-N
XLogP4.07
TPSA45.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.48
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

(2S)-1-[(2,5-dimethylphenyl)methyl-propan-2-ylamino]-3-(furan-2-ylmethoxy)propan-2-ol
CID 93164686
(2S)-1-[[(2R)-butan-2-yl]-[(2,4-dimethylphenyl)methyl]amino]-3-phenylmethoxypropan-2-ol
CID 93162353
(2S)-1-[[(2R)-butan-2-yl]-[(5-methylfuran-2-yl)methyl]amino]-3-(furan-2-ylmethoxy)propan-2-ol
CID 93161856
(2R)-1-[[(2S)-butan-2-yl]-[(3-methoxyphenyl)methyl]amino]-3-(furan-2-ylmethoxy)propan-2-ol
CID 99730490
(2S)-1-[[(2S)-butan-2-yl]-[(2,5-dimethylphenyl)methyl]amino]-3-phenylmethoxypropan-2-ol
CID 93164703
(2S)-1-[(2,4-dimethylphenyl)methyl-(2-morpholin-4-ylethyl)amino]-3-(furan-2-ylmethoxy)propan-2-ol
CID 93162329
(2R)-1-(furan-2-ylmethoxy)-3-[(2-methylphenyl)methyl-propylamino]propan-2-ol
CID 93162765
1-[(2,5-dimethylphenyl)methyl-(3-methoxypropyl)amino]-3-(furan-2-ylmethoxy)propan-2-ol
CID 42682220
(2R)-1-[(2,5-dimethylphenyl)methyl-[(4-fluorophenyl)methyl]amino]-3-(furan-2-ylmethoxy)propan-2-ol
CID 93164737
1-(furan-2-ylmethoxy)-3-[(4-methylphenyl)methyl-(2-methylpropyl)amino]propan-2-ol
CID 46006706
(2S)-1-(furan-2-ylmethoxy)-3-[(3-methylphenyl)methyl-propylamino]propan-2-ol
CID 93163051
(2S)-1-(furan-2-ylmethoxy)-3-[(3-methylphenyl)methyl-(2-methylpropyl)amino]propan-2-ol
CID 93162960

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[(2S)-butan-2-yl]-[(2,4-dimethylphenyl)methyl]amino]-3-(furan-2-ylmethoxy)propan-2-ol?
The IUPAC name of (2S)-1-[[(2S)-butan-2-yl]-[(2,4-dimethylphenyl)methyl]amino]-3-(furan-2-ylmethoxy)propan-2-ol (CID 93162358) is (2S)-1-[[(2S)-butan-2-yl]-[(2,4-dimethylphenyl)methyl]amino]-3-(furan-2-ylmethoxy)propan-2-ol.
What is the SMILES notation for (2S)-1-[[(2S)-butan-2-yl]-[(2,4-dimethylphenyl)methyl]amino]-3-(furan-2-ylmethoxy)propan-2-ol?
The canonical SMILES for (2S)-1-[[(2S)-butan-2-yl]-[(2,4-dimethylphenyl)methyl]amino]-3-(furan-2-ylmethoxy)propan-2-ol is CC[C@H](C)N(Cc1ccc(C)cc1C)C[C@H](O)COCc1ccco1.
What is the InChIKey of (2S)-1-[[(2S)-butan-2-yl]-[(2,4-dimethylphenyl)methyl]amino]-3-(furan-2-ylmethoxy)propan-2-ol?
The InChIKey is JGZFLIXJRLJRJI-ICSRJNTNSA-N. The full InChI is InChI=1S/C21H31NO3/c1-5-18(4)22(12-19-9-8-16(2)11-17(19)3)13-20(23)14-24-15-21-7-6-10-25-21/h6-11,18,20,23H,5,12-15H2,1-4H3/t18-,20-/m0/s1.
What are the key properties of (2S)-1-[[(2S)-butan-2-yl]-[(2,4-dimethylphenyl)methyl]amino]-3-(furan-2-ylmethoxy)propan-2-ol?
(2S)-1-[[(2S)-butan-2-yl]-[(2,4-dimethylphenyl)methyl]amino]-3-(furan-2-ylmethoxy)propan-2-ol has a molecular weight of 345.48 g/mol, XLogP of 4.07, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[(2S)-butan-2-yl]-[(2,4-dimethylphenyl)methyl]amino]-3-(furan-2-ylmethoxy)propan-2-ol is sourced from PubChem (CID 93162358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).