(1S,3R)-3-amino-1-(4-methoxyphenyl)butane-1,4-diol

C11H17NO3 — CID 121237727

IUPAC(1S,3R)-3-amino-1-(4-methoxyphenyl)butane-1,4-diol
SMILESCOc1ccc([C@@H](O)C[C@@H](N)CO)cc1
InChIInChI=1S/C11H17NO3/c1-15-10-4-2-8(3-5-10)11(14)6-9(12)7-13/h2-5,9,11,13-14H,6-7,12H2,1H3/t9-,11+/m1/s1
InChIKeyVTWYVZSGLAKIGW-KOLCDFICSA-N
MW211.26 g/mol
LogP0.44
Rot. Bonds5

About (1S,3R)-3-amino-1-(4-methoxyphenyl)butane-1,4-diol

(1S,3R)-3-amino-1-(4-methoxyphenyl)butane-1,4-diol (PubChem CID 121237727) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is (1S,3R)-3-amino-1-(4-methoxyphenyl)butane-1,4-diol.

Molecular Properties

Compound Name(1S,3R)-3-amino-1-(4-methoxyphenyl)butane-1,4-diol
PubChem CID121237727
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Name(1S,3R)-3-amino-1-(4-methoxyphenyl)butane-1,4-diol
SMILESCOc1ccc([C@@H](O)C[C@@H](N)CO)cc1
InChIInChI=1S/C11H17NO3/c1-15-10-4-2-8(3-5-10)11(14)6-9(12)7-13/h2-5,9,11,13-14H,6-7,12H2,1H3/t9-,11+/m1/s1
InChIKeyVTWYVZSGLAKIGW-KOLCDFICSA-N
XLogP0.44
TPSA75.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 50.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-1-(4-methoxyphenyl)butan-1-ol
CID 81462602
1-(4-methoxyphenyl)(213C)ethane-1,2-diol
CID 101170566
(1R,3S)-1-(4-methoxyphenyl)butane-1,3-diol
CID 101493823
(1R,3S)-3-amino-4,4,4-trifluoro-1-(4-methoxyphenyl)butan-1-ol
CID 171236930
(1R)-3,3-dimethoxy-1-(4-methoxyphenyl)propan-1-ol
CID 11572126
2-amino-1-(4-methoxyphenyl)propane-1,3-diol
CID 66204933
(1S)-1-(4-methoxyphenyl)pentane-1,5-diol
CID 92859928
3-ethyl-1-(4-methoxyphenyl)pentan-1-ol
CID 82920608
2-amino-3-(4-methoxyphenyl)propan-1-ol
CID 14412118
(2S)-2-amino-3-(4-methoxyphenyl)propan-1-ol
CID 11788635
1-(4-methoxyphenyl)-3,5-dimethylhexan-1-ol
CID 114200447
(2S)-2-amino-3-(4-methoxyphenyl)propan-1-ol;hydrochloride
CID 131875869

Frequently Asked Questions

What is the IUPAC name of (1S,3R)-3-amino-1-(4-methoxyphenyl)butane-1,4-diol?
The IUPAC name of (1S,3R)-3-amino-1-(4-methoxyphenyl)butane-1,4-diol (CID 121237727) is (1S,3R)-3-amino-1-(4-methoxyphenyl)butane-1,4-diol.
What is the SMILES notation for (1S,3R)-3-amino-1-(4-methoxyphenyl)butane-1,4-diol?
The canonical SMILES for (1S,3R)-3-amino-1-(4-methoxyphenyl)butane-1,4-diol is COc1ccc([C@@H](O)C[C@@H](N)CO)cc1.
What is the InChIKey of (1S,3R)-3-amino-1-(4-methoxyphenyl)butane-1,4-diol?
The InChIKey is VTWYVZSGLAKIGW-KOLCDFICSA-N. The full InChI is InChI=1S/C11H17NO3/c1-15-10-4-2-8(3-5-10)11(14)6-9(12)7-13/h2-5,9,11,13-14H,6-7,12H2,1H3/t9-,11+/m1/s1.
What are the key properties of (1S,3R)-3-amino-1-(4-methoxyphenyl)butane-1,4-diol?
(1S,3R)-3-amino-1-(4-methoxyphenyl)butane-1,4-diol has a molecular weight of 211.26 g/mol, XLogP of 0.44, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R)-3-amino-1-(4-methoxyphenyl)butane-1,4-diol is sourced from PubChem (CID 121237727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).