(2R)-2-[[(1S)-1-phenylethyl]amino]butane-1,4-diol

C12H19NO2 — CID 14041040

IUPAC(2R)-2-[[(1S)-1-phenylethyl]amino]butane-1,4-diol
SMILESC[C@H](N[C@@H](CO)CCO)c1ccccc1
InChIInChI=1S/C12H19NO2/c1-10(11-5-3-2-4-6-11)13-12(9-15)7-8-14/h2-6,10,12-15H,7-9H2,1H3/t10-,12+/m0/s1
InChIKeyVUSHWYQVLSMFBM-CMPLNLGQSA-N
MW209.29 g/mol
LogP1.08
Rot. Bonds6

About (2R)-2-[[(1S)-1-phenylethyl]amino]butane-1,4-diol

(2R)-2-[[(1S)-1-phenylethyl]amino]butane-1,4-diol (PubChem CID 14041040) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is (2R)-2-[[(1S)-1-phenylethyl]amino]butane-1,4-diol.

Molecular Properties

Compound Name(2R)-2-[[(1S)-1-phenylethyl]amino]butane-1,4-diol
PubChem CID14041040
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Name(2R)-2-[[(1S)-1-phenylethyl]amino]butane-1,4-diol
SMILESC[C@H](N[C@@H](CO)CCO)c1ccccc1
InChIInChI=1S/C12H19NO2/c1-10(11-5-3-2-4-6-11)13-12(9-15)7-8-14/h2-6,10,12-15H,7-9H2,1H3/t10-,12+/m0/s1
InChIKeyVUSHWYQVLSMFBM-CMPLNLGQSA-N
XLogP1.08
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[[(1R)-2-hydroxy-1-phenylethyl]amino]butane-1,4-diol
CID 15449405
(4R)-4-[[(1S)-1-phenylethyl]amino]pentan-1-ol
CID 97051530
N-[(1R)-1-phenylethyl]pentan-3-amine;hydrochloride
CID 22831493
(2S,3R)-3-(1-phenylethylamino)butane-1,2,4-triol
CID 70991072
5-methyl-N-[(1R)-1-phenylethyl]hexan-2-amine
CID 81350765
3-hydroxy-2-(1-phenylethylamino)propanoic acid
CID 15922108
2-[1-(4-fluorophenyl)ethylamino]-3-phenylpropan-1-ol
CID 63260594
2-[1-(4-chlorophenyl)ethylamino]propane-1,3-diol
CID 65315422
2-(3-phenylbutan-2-ylamino)propane-1,3-diol
CID 115724145
2-[[(1R)-1-(2-hydroxyphenyl)ethyl]amino]propane-1,3-diol
CID 96979742
(2S)-2-[[(1R)-2-hydroxy-1-phenylethyl]amino]pentane-1,5-diol
CID 15449406
1-N,1-N'-bis[(1R)-1-phenylethyl]ethane-1,1-diamine
CID 59070989

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(1S)-1-phenylethyl]amino]butane-1,4-diol?
The IUPAC name of (2R)-2-[[(1S)-1-phenylethyl]amino]butane-1,4-diol (CID 14041040) is (2R)-2-[[(1S)-1-phenylethyl]amino]butane-1,4-diol.
What is the SMILES notation for (2R)-2-[[(1S)-1-phenylethyl]amino]butane-1,4-diol?
The canonical SMILES for (2R)-2-[[(1S)-1-phenylethyl]amino]butane-1,4-diol is C[C@H](N[C@@H](CO)CCO)c1ccccc1.
What is the InChIKey of (2R)-2-[[(1S)-1-phenylethyl]amino]butane-1,4-diol?
The InChIKey is VUSHWYQVLSMFBM-CMPLNLGQSA-N. The full InChI is InChI=1S/C12H19NO2/c1-10(11-5-3-2-4-6-11)13-12(9-15)7-8-14/h2-6,10,12-15H,7-9H2,1H3/t10-,12+/m0/s1.
What are the key properties of (2R)-2-[[(1S)-1-phenylethyl]amino]butane-1,4-diol?
(2R)-2-[[(1S)-1-phenylethyl]amino]butane-1,4-diol has a molecular weight of 209.29 g/mol, XLogP of 1.08, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(1S)-1-phenylethyl]amino]butane-1,4-diol is sourced from PubChem (CID 14041040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).