(2S,3R)-3-(benzylamino)butane-1,2-diol

C11H17NO2 — CID 130641208

IUPAC(2S,3R)-3-(benzylamino)butane-1,2-diol
SMILESC[C@@H](NCc1ccccc1)[C@H](O)CO
InChIInChI=1S/C11H17NO2/c1-9(11(14)8-13)12-7-10-5-3-2-4-6-10/h2-6,9,11-14H,7-8H2,1H3/t9-,11-/m1/s1
InChIKeyVEDXGJGLCVTINW-MWLCHTKSSA-N
MW195.26 g/mol
LogP0.52
Rot. Bonds5

About (2S,3R)-3-(benzylamino)butane-1,2-diol

(2S,3R)-3-(benzylamino)butane-1,2-diol (PubChem CID 130641208) has the molecular formula C11H17NO2 and a molecular weight of 195.26 g/mol. Its IUPAC name is (2S,3R)-3-(benzylamino)butane-1,2-diol.

Molecular Properties

Compound Name(2S,3R)-3-(benzylamino)butane-1,2-diol
PubChem CID130641208
Molecular FormulaC11H17NO2
Molecular Weight195.26 g/mol
Exact Mass195.13
IUPAC Name(2S,3R)-3-(benzylamino)butane-1,2-diol
SMILESC[C@@H](NCc1ccccc1)[C@H](O)CO
InChIInChI=1S/C11H17NO2/c1-9(11(14)8-13)12-7-10-5-3-2-4-6-10/h2-6,9,11-14H,7-8H2,1H3/t9-,11-/m1/s1
InChIKeyVEDXGJGLCVTINW-MWLCHTKSSA-N
XLogP0.52
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 50.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,3S)-N-benzyl-3-methylpentan-2-amine
CID 28611874
(2R,3R)-N-benzyl-3-methylpentan-2-amine
CID 28611865
(2S,3R)-N-benzyl-3-methylpentan-2-amine
CID 28611871
(2R,3R)-N-benzyl-3-phenylbutan-2-amine
CID 101198951
(2S)-2-(benzylamino)-4-methylpentan-1-ol
CID 11298719
4-[(1R)-2-(benzylamino)-1-hydroxypropyl]phenol
CID 71176331
4-[2-(benzylamino)-1-hydroxypropyl]phenol
CID 78021980
(2R,3S,4R,5R)-5,6-bis(benzylamino)hexane-1,2,3,4-tetrol
CID 90358448
4-(benzylamino)hexan-3-ol
CID 123502120
(2R,3R,4S,5R)-2-(benzylamino)-3,4,5,6-tetrahydroxyhexanoic acid
CID 144649374
(2S,3S,4R)-4-(benzylamino)octadecane-1,2,3-triol
CID 56653266
1-(benzylamino)-1-phenylpropan-2-ol
CID 71723704

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-(benzylamino)butane-1,2-diol?
The IUPAC name of (2S,3R)-3-(benzylamino)butane-1,2-diol (CID 130641208) is (2S,3R)-3-(benzylamino)butane-1,2-diol.
What is the SMILES notation for (2S,3R)-3-(benzylamino)butane-1,2-diol?
The canonical SMILES for (2S,3R)-3-(benzylamino)butane-1,2-diol is C[C@@H](NCc1ccccc1)[C@H](O)CO.
What is the InChIKey of (2S,3R)-3-(benzylamino)butane-1,2-diol?
The InChIKey is VEDXGJGLCVTINW-MWLCHTKSSA-N. The full InChI is InChI=1S/C11H17NO2/c1-9(11(14)8-13)12-7-10-5-3-2-4-6-10/h2-6,9,11-14H,7-8H2,1H3/t9-,11-/m1/s1.
What are the key properties of (2S,3R)-3-(benzylamino)butane-1,2-diol?
(2S,3R)-3-(benzylamino)butane-1,2-diol has a molecular weight of 195.26 g/mol, XLogP of 0.52, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-(benzylamino)butane-1,2-diol is sourced from PubChem (CID 130641208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).