(2S)-1-[benzyl-[(2-methoxyphenyl)methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol

C22H31NO3 — CID 93164224

IUPAC(2S)-1-[benzyl-[(2-methoxyphenyl)methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
SMILESCOc1ccccc1CN(Cc1ccccc1)C[C@H](O)COC(C)(C)C
InChIInChI=1S/C22H31NO3/c1-22(2,3)26-17-20(24)16-23(14-18-10-6-5-7-11-18)15-19-12-8-9-13-21(19)25-4/h5-13,20,24H,14-17H2,1-4H3/t20-/m0/s1
InChIKeyMEAYWFXQNUWTAZ-FQEVSTJZSA-N
MW357.49 g/mol
LogP3.87
Rot. Bonds9

About (2S)-1-[benzyl-[(2-methoxyphenyl)methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol

(2S)-1-[benzyl-[(2-methoxyphenyl)methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol (PubChem CID 93164224) has the molecular formula C22H31NO3 and a molecular weight of 357.49 g/mol. Its IUPAC name is (2S)-1-[benzyl-[(2-methoxyphenyl)methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[benzyl-[(2-methoxyphenyl)methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
PubChem CID93164224
Molecular FormulaC22H31NO3
Molecular Weight357.49 g/mol
Exact Mass357.23
IUPAC Name(2S)-1-[benzyl-[(2-methoxyphenyl)methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
SMILESCOc1ccccc1CN(Cc1ccccc1)C[C@H](O)COC(C)(C)C
InChIInChI=1S/C22H31NO3/c1-22(2,3)26-17-20(24)16-23(14-18-10-6-5-7-11-18)15-19-12-8-9-13-21(19)25-4/h5-13,20,24H,14-17H2,1-4H3/t20-/m0/s1
InChIKeyMEAYWFXQNUWTAZ-FQEVSTJZSA-N
XLogP3.87
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
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 (2S)-1-[benzyl-[(2-methoxyphenyl)methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol with MolForge

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Related Compounds

1-[benzyl-[(2,3-dimethoxyphenyl)methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 46007829
(2R)-1-[2-methoxyethyl-[(2-methoxyphenyl)methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 93161162
1-[benzyl-[(2-methoxyphenyl)methyl]amino]propan-2-ol
CID 24714118
(2S)-1-[benzyl-[(2-methoxyphenyl)methyl]amino]-3-prop-2-ynoxypropan-2-ol
CID 93164231
1-[benzyl-[(2-methoxyphenyl)methyl]amino]-3-(4-chlorophenoxy)propan-2-ol
CID 46007695
1-[benzyl-[(2-methoxyphenyl)methyl]amino]hex-5-en-2-ol
CID 46007693
(2S)-1-[benzyl-[(2,3-dimethoxyphenyl)methyl]amino]-3-propan-2-yloxypropan-2-ol
CID 93164577
1-[benzyl-[(2,3-dimethoxyphenyl)methyl]amino]-3-(2-methylphenoxy)propan-2-ol
CID 46007827
[(2S)-3-[(4-fluorophenyl)methyl-[(2-methoxyphenyl)methyl]amino]-2-hydroxypropyl] butanoate
CID 93164283
1-[(2-methoxyphenyl)methyl-(3-methylbutyl)amino]-3-propan-2-yloxypropan-2-ol
CID 42836968
2-[benzyl-[(2-methoxyphenyl)methyl]amino]acetic acid
CID 39385257
(2S)-1-[(3-methoxyphenyl)methyl-(3-methylbutyl)amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 93162946

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[benzyl-[(2-methoxyphenyl)methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol?
The IUPAC name of (2S)-1-[benzyl-[(2-methoxyphenyl)methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol (CID 93164224) is (2S)-1-[benzyl-[(2-methoxyphenyl)methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol.
What is the SMILES notation for (2S)-1-[benzyl-[(2-methoxyphenyl)methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol?
The canonical SMILES for (2S)-1-[benzyl-[(2-methoxyphenyl)methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol is COc1ccccc1CN(Cc1ccccc1)C[C@H](O)COC(C)(C)C.
What is the InChIKey of (2S)-1-[benzyl-[(2-methoxyphenyl)methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol?
The InChIKey is MEAYWFXQNUWTAZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H31NO3/c1-22(2,3)26-17-20(24)16-23(14-18-10-6-5-7-11-18)15-19-12-8-9-13-21(19)25-4/h5-13,20,24H,14-17H2,1-4H3/t20-/m0/s1.
What are the key properties of (2S)-1-[benzyl-[(2-methoxyphenyl)methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol?
(2S)-1-[benzyl-[(2-methoxyphenyl)methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol has a molecular weight of 357.49 g/mol, XLogP of 3.87, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[benzyl-[(2-methoxyphenyl)methyl]amino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol is sourced from PubChem (CID 93164224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).