(2S)-1-amino-3-[4-[[4-[(2S)-3-amino-2-hydroxypropoxy]phenyl]methyl]phenoxy]propan-2-ol

C19H26N2O4 — CID 34178474

IUPAC(2S)-1-amino-3-[4-[[4-[(2S)-3-amino-2-hydroxypropoxy]phenyl]methyl]phenoxy]propan-2-ol
SMILESNC[C@H](O)COc1ccc(Cc2ccc(OC[C@@H](O)CN)cc2)cc1
InChIInChI=1S/C19H26N2O4/c20-10-16(22)12-24-18-5-1-14(2-6-18)9-15-3-7-19(8-4-15)25-13-17(23)11-21/h1-8,16-17,22-23H,9-13,20-21H2/t16-,17-/m0/s1
InChIKeyIHCPRLFOVDHDAZ-IRXDYDNUSA-N
MW346.43 g/mol
LogP0.67
Rot. Bonds10

About (2S)-1-amino-3-[4-[[4-[(2S)-3-amino-2-hydroxypropoxy]phenyl]methyl]phenoxy]propan-2-ol

(2S)-1-amino-3-[4-[[4-[(2S)-3-amino-2-hydroxypropoxy]phenyl]methyl]phenoxy]propan-2-ol (PubChem CID 34178474) has the molecular formula C19H26N2O4 and a molecular weight of 346.43 g/mol. Its IUPAC name is (2S)-1-amino-3-[4-[[4-[(2S)-3-amino-2-hydroxypropoxy]phenyl]methyl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-amino-3-[4-[[4-[(2S)-3-amino-2-hydroxypropoxy]phenyl]methyl]phenoxy]propan-2-ol
PubChem CID34178474
Molecular FormulaC19H26N2O4
Molecular Weight346.43 g/mol
Exact Mass346.19
IUPAC Name(2S)-1-amino-3-[4-[[4-[(2S)-3-amino-2-hydroxypropoxy]phenyl]methyl]phenoxy]propan-2-ol
SMILESNC[C@H](O)COc1ccc(Cc2ccc(OC[C@@H](O)CN)cc2)cc1
InChIInChI=1S/C19H26N2O4/c20-10-16(22)12-24-18-5-1-14(2-6-18)9-15-3-7-19(8-4-15)25-13-17(23)11-21/h1-8,16-17,22-23H,9-13,20-21H2/t16-,17-/m0/s1
InChIKeyIHCPRLFOVDHDAZ-IRXDYDNUSA-N
XLogP0.67
TPSA110.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 50.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S)-1-amino-3-[4-[[4-[(2S)-3-amino-2-hydroxypropoxy]phenyl]methyl]phenoxy]propan-2-ol with MolForge

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Related Compounds

1-[4-[[4-(2-hydroxybutoxy)phenyl]methyl]phenoxy]butan-2-ol
CID 59871731
(2S)-1-amino-3-(4-chlorophenoxy)propan-2-ol
CID 2049238
1-(2-aminoethylamino)-3-[4-[[4-[3-(2-aminoethylamino)-2-hydroxypropoxy]phenyl]methyl]phenoxy]propan-2-ol
CID 126581077
N-[[4-(3-amino-2-hydroxypropoxy)phenyl]methyl]formamide
CID 54455314
1-amino-3-(4-propan-2-ylphenoxy)propan-2-ol
CID 16642374
3-[4-[[4-(2-amino-3-hydroxypropoxy)phenyl]methyl]phenoxy]propane-1,2-diol
CID 145484707
1-fluoro-3-[4-[[4-(2-hydroxypropoxy)phenyl]methyl]phenoxy]propan-2-ol
CID 159194222
1-[4-[(4-ethoxyphenyl)methyl]phenoxy]-3-fluoropropan-2-ol;tungsten
CID 160707756
1-(2-aminopropylamino)-3-[4-[[4-[3-(2-aminopropylamino)-2-hydroxypropoxy]phenyl]methyl]phenoxy]propan-2-ol
CID 126581078
(2R)-1-amino-3-(4-nitrophenoxy)propan-2-ol
CID 30078485
3-[4-[[4-(3-hydroxy-2-methylpropoxy)phenyl]methyl]phenoxy]propane-1,2-diol
CID 70897892
[3-(4-benzylphenoxy)-2-hydroxypropyl]-trimethylazanium
CID 66955250

Frequently Asked Questions

What is the IUPAC name of (2S)-1-amino-3-[4-[[4-[(2S)-3-amino-2-hydroxypropoxy]phenyl]methyl]phenoxy]propan-2-ol?
The IUPAC name of (2S)-1-amino-3-[4-[[4-[(2S)-3-amino-2-hydroxypropoxy]phenyl]methyl]phenoxy]propan-2-ol (CID 34178474) is (2S)-1-amino-3-[4-[[4-[(2S)-3-amino-2-hydroxypropoxy]phenyl]methyl]phenoxy]propan-2-ol.
What is the SMILES notation for (2S)-1-amino-3-[4-[[4-[(2S)-3-amino-2-hydroxypropoxy]phenyl]methyl]phenoxy]propan-2-ol?
The canonical SMILES for (2S)-1-amino-3-[4-[[4-[(2S)-3-amino-2-hydroxypropoxy]phenyl]methyl]phenoxy]propan-2-ol is NC[C@H](O)COc1ccc(Cc2ccc(OC[C@@H](O)CN)cc2)cc1.
What is the InChIKey of (2S)-1-amino-3-[4-[[4-[(2S)-3-amino-2-hydroxypropoxy]phenyl]methyl]phenoxy]propan-2-ol?
The InChIKey is IHCPRLFOVDHDAZ-IRXDYDNUSA-N. The full InChI is InChI=1S/C19H26N2O4/c20-10-16(22)12-24-18-5-1-14(2-6-18)9-15-3-7-19(8-4-15)25-13-17(23)11-21/h1-8,16-17,22-23H,9-13,20-21H2/t16-,17-/m0/s1.
What are the key properties of (2S)-1-amino-3-[4-[[4-[(2S)-3-amino-2-hydroxypropoxy]phenyl]methyl]phenoxy]propan-2-ol?
(2S)-1-amino-3-[4-[[4-[(2S)-3-amino-2-hydroxypropoxy]phenyl]methyl]phenoxy]propan-2-ol has a molecular weight of 346.43 g/mol, XLogP of 0.67, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-amino-3-[4-[[4-[(2S)-3-amino-2-hydroxypropoxy]phenyl]methyl]phenoxy]propan-2-ol is sourced from PubChem (CID 34178474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).