(2S)-1-[1,3-benzodioxol-5-ylmethyl-[(2,5-dimethylphenyl)methyl]amino]propan-2-ol

C20H25NO3 — CID 93164723

IUPAC(2S)-1-[1,3-benzodioxol-5-ylmethyl-[(2,5-dimethylphenyl)methyl]amino]propan-2-ol
SMILESCc1ccc(C)c(CN(Cc2ccc3c(c2)OCO3)C[C@H](C)O)c1
InChIInChI=1S/C20H25NO3/c1-14-4-5-15(2)18(8-14)12-21(10-16(3)22)11-17-6-7-19-20(9-17)24-13-23-19/h4-9,16,22H,10-13H2,1-3H3/t16-/m0/s1
InChIKeyQSJVFXSWDPQECA-INIZCTEOSA-N
MW327.42 g/mol
LogP3.42
Rot. Bonds6

About (2S)-1-[1,3-benzodioxol-5-ylmethyl-[(2,5-dimethylphenyl)methyl]amino]propan-2-ol

(2S)-1-[1,3-benzodioxol-5-ylmethyl-[(2,5-dimethylphenyl)methyl]amino]propan-2-ol (PubChem CID 93164723) has the molecular formula C20H25NO3 and a molecular weight of 327.42 g/mol. Its IUPAC name is (2S)-1-[1,3-benzodioxol-5-ylmethyl-[(2,5-dimethylphenyl)methyl]amino]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[1,3-benzodioxol-5-ylmethyl-[(2,5-dimethylphenyl)methyl]amino]propan-2-ol
PubChem CID93164723
Molecular FormulaC20H25NO3
Molecular Weight327.42 g/mol
Exact Mass327.18
IUPAC Name(2S)-1-[1,3-benzodioxol-5-ylmethyl-[(2,5-dimethylphenyl)methyl]amino]propan-2-ol
SMILESCc1ccc(C)c(CN(Cc2ccc3c(c2)OCO3)C[C@H](C)O)c1
InChIInChI=1S/C20H25NO3/c1-14-4-5-15(2)18(8-14)12-21(10-16(3)22)11-17-6-7-19-20(9-17)24-13-23-19/h4-9,16,22H,10-13H2,1-3H3/t16-/m0/s1
InChIKeyQSJVFXSWDPQECA-INIZCTEOSA-N
XLogP3.42
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-[1,3-benzodioxol-5-ylmethyl-[(2,5-dimethylphenyl)methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 93164724
1-[1,3-benzodioxol-5-ylmethyl-[(2-methoxy-7-methylquinolin-3-yl)methyl]amino]propan-2-ol
CID 46962135
1-[[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]methyl-(1,3-benzodioxol-5-ylmethyl)amino]propan-2-ol
CID 43818296
1-[1,3-benzodioxol-5-ylmethyl-[(4-ethoxyphenyl)methyl]amino]propan-2-ol
CID 43818285
1-[1,3-benzodioxol-5-ylmethyl-[(6-methoxynaphthalen-2-yl)methyl]amino]propan-2-ol
CID 46962137
(2S)-1-[1,3-benzodioxol-5-ylmethyl-[[4-(2-methylimidazol-1-yl)phenyl]methyl]amino]propan-2-ol
CID 51492800
(2R)-1-[1,3-benzodioxol-5-ylmethyl-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl]amino]propan-2-ol
CID 51496703
(2S)-1-[1,3-benzodioxol-5-ylmethyl-[(4-pyrazol-1-ylphenyl)methyl]amino]propan-2-ol
CID 51496745
1-[(2,5-dimethylphenyl)methyl-methylamino]propan-2-ol
CID 62333578
2-[[1,3-benzodioxol-5-ylmethyl-[(2,5-dimethylphenyl)methyl]amino]methyl]-N-[(1S)-1-phenylethyl]-1,3-oxazole-4-carboxamide
CID 93155586
[(2R)-3-[1,3-benzodioxol-5-ylmethyl-[(2-methylphenyl)methyl]amino]-2-hydroxypropyl] butanoate
CID 93165048
(2R)-1-[1,3-benzodioxol-5-ylmethyl-[[1-(4-fluorophenyl)pyrrol-2-yl]methyl]amino]propan-2-ol
CID 51495593

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[1,3-benzodioxol-5-ylmethyl-[(2,5-dimethylphenyl)methyl]amino]propan-2-ol?
The IUPAC name of (2S)-1-[1,3-benzodioxol-5-ylmethyl-[(2,5-dimethylphenyl)methyl]amino]propan-2-ol (CID 93164723) is (2S)-1-[1,3-benzodioxol-5-ylmethyl-[(2,5-dimethylphenyl)methyl]amino]propan-2-ol.
What is the SMILES notation for (2S)-1-[1,3-benzodioxol-5-ylmethyl-[(2,5-dimethylphenyl)methyl]amino]propan-2-ol?
The canonical SMILES for (2S)-1-[1,3-benzodioxol-5-ylmethyl-[(2,5-dimethylphenyl)methyl]amino]propan-2-ol is Cc1ccc(C)c(CN(Cc2ccc3c(c2)OCO3)C[C@H](C)O)c1.
What is the InChIKey of (2S)-1-[1,3-benzodioxol-5-ylmethyl-[(2,5-dimethylphenyl)methyl]amino]propan-2-ol?
The InChIKey is QSJVFXSWDPQECA-INIZCTEOSA-N. The full InChI is InChI=1S/C20H25NO3/c1-14-4-5-15(2)18(8-14)12-21(10-16(3)22)11-17-6-7-19-20(9-17)24-13-23-19/h4-9,16,22H,10-13H2,1-3H3/t16-/m0/s1.
What are the key properties of (2S)-1-[1,3-benzodioxol-5-ylmethyl-[(2,5-dimethylphenyl)methyl]amino]propan-2-ol?
(2S)-1-[1,3-benzodioxol-5-ylmethyl-[(2,5-dimethylphenyl)methyl]amino]propan-2-ol has a molecular weight of 327.42 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[1,3-benzodioxol-5-ylmethyl-[(2,5-dimethylphenyl)methyl]amino]propan-2-ol is sourced from PubChem (CID 93164723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).