(2S)-1-amino-3-[(2,4,5-trimethoxyphenyl)methoxy]propan-2-ol

C13H21NO5 — CID 97180192

IUPAC(2S)-1-amino-3-[(2,4,5-trimethoxyphenyl)methoxy]propan-2-ol
SMILESCOc1cc(OC)c(OC)cc1COC[C@@H](O)CN
InChIInChI=1S/C13H21NO5/c1-16-11-5-13(18-3)12(17-2)4-9(11)7-19-8-10(15)6-14/h4-5,10,15H,6-8,14H2,1-3H3/t10-/m0/s1
InChIKeyNBELNFWYLZZPEJ-JTQLQIEISA-N
MW271.31 g/mol
LogP0.55
Rot. Bonds8

About (2S)-1-amino-3-[(2,4,5-trimethoxyphenyl)methoxy]propan-2-ol

(2S)-1-amino-3-[(2,4,5-trimethoxyphenyl)methoxy]propan-2-ol (PubChem CID 97180192) has the molecular formula C13H21NO5 and a molecular weight of 271.31 g/mol. Its IUPAC name is (2S)-1-amino-3-[(2,4,5-trimethoxyphenyl)methoxy]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-amino-3-[(2,4,5-trimethoxyphenyl)methoxy]propan-2-ol
PubChem CID97180192
Molecular FormulaC13H21NO5
Molecular Weight271.31 g/mol
Exact Mass271.14
IUPAC Name(2S)-1-amino-3-[(2,4,5-trimethoxyphenyl)methoxy]propan-2-ol
SMILESCOc1cc(OC)c(OC)cc1COC[C@@H](O)CN
InChIInChI=1S/C13H21NO5/c1-16-11-5-13(18-3)12(17-2)4-9(11)7-19-8-10(15)6-14/h4-5,10,15H,6-8,14H2,1-3H3/t10-/m0/s1
InChIKeyNBELNFWYLZZPEJ-JTQLQIEISA-N
XLogP0.55
TPSA83.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-amino-3-[(2,4,5-trimethoxyphenyl)methoxy]propan-2-ol
CID 102548264
(2R)-1-amino-3-[(2,4-dimethoxyphenyl)methoxy]propan-2-ol
CID 97180181
1-amino-3-(2,4,5-trimethoxyphenyl)propan-2-ol
CID 112518377
(2R)-1-amino-3-[(2-methoxyphenyl)methoxy]propan-2-ol
CID 97180175
2-amino-1-[2,4-dimethoxy-5-(methoxymethyl)phenyl]ethanol
CID 117355258
1-amino-3-[(3,4-dimethylphenyl)methoxy]propan-2-ol
CID 102548255
2-amino-1-[4,5-dimethoxy-2-(methoxymethyl)phenyl]ethanol
CID 117355259
(1R)-2-amino-1-(2,4,5-trimethoxyphenyl)ethanol
CID 28743465
1-amino-3-(3-amino-2-hydroxypropoxy)propan-2-ol
CID 15323033
1-amino-3-(2-methoxy-4-propan-2-ylphenyl)propan-2-ol
CID 116859156
(2S)-2-[(2,4,5-trimethoxyphenyl)methoxymethyl]oxirane
CID 97180099
(2S)-1-(azepan-1-yl)-3-[(2,5-dimethoxyphenyl)methoxy]propan-2-ol
CID 42588345

Frequently Asked Questions

What is the IUPAC name of (2S)-1-amino-3-[(2,4,5-trimethoxyphenyl)methoxy]propan-2-ol?
The IUPAC name of (2S)-1-amino-3-[(2,4,5-trimethoxyphenyl)methoxy]propan-2-ol (CID 97180192) is (2S)-1-amino-3-[(2,4,5-trimethoxyphenyl)methoxy]propan-2-ol.
What is the SMILES notation for (2S)-1-amino-3-[(2,4,5-trimethoxyphenyl)methoxy]propan-2-ol?
The canonical SMILES for (2S)-1-amino-3-[(2,4,5-trimethoxyphenyl)methoxy]propan-2-ol is COc1cc(OC)c(OC)cc1COC[C@@H](O)CN.
What is the InChIKey of (2S)-1-amino-3-[(2,4,5-trimethoxyphenyl)methoxy]propan-2-ol?
The InChIKey is NBELNFWYLZZPEJ-JTQLQIEISA-N. The full InChI is InChI=1S/C13H21NO5/c1-16-11-5-13(18-3)12(17-2)4-9(11)7-19-8-10(15)6-14/h4-5,10,15H,6-8,14H2,1-3H3/t10-/m0/s1.
What are the key properties of (2S)-1-amino-3-[(2,4,5-trimethoxyphenyl)methoxy]propan-2-ol?
(2S)-1-amino-3-[(2,4,5-trimethoxyphenyl)methoxy]propan-2-ol has a molecular weight of 271.31 g/mol, XLogP of 0.55, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-amino-3-[(2,4,5-trimethoxyphenyl)methoxy]propan-2-ol is sourced from PubChem (CID 97180192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).