2-(3-phenylbutan-2-ylamino)propane-1,3-diol

C13H21NO2 — CID 115724145

IUPAC2-(3-phenylbutan-2-ylamino)propane-1,3-diol
SMILESCC(NC(CO)CO)C(C)c1ccccc1
InChIInChI=1S/C13H21NO2/c1-10(12-6-4-3-5-7-12)11(2)14-13(8-15)9-16/h3-7,10-11,13-16H,8-9H2,1-2H3
InChIKeyZRHWQFFYLLVRAX-UHFFFAOYSA-N
MW223.32 g/mol
LogP1.12
Rot. Bonds6

About 2-(3-phenylbutan-2-ylamino)propane-1,3-diol

2-(3-phenylbutan-2-ylamino)propane-1,3-diol (PubChem CID 115724145) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is 2-(3-phenylbutan-2-ylamino)propane-1,3-diol.

Molecular Properties

Compound Name2-(3-phenylbutan-2-ylamino)propane-1,3-diol
PubChem CID115724145
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Name2-(3-phenylbutan-2-ylamino)propane-1,3-diol
SMILESCC(NC(CO)CO)C(C)c1ccccc1
InChIInChI=1S/C13H21NO2/c1-10(12-6-4-3-5-7-12)11(2)14-13(8-15)9-16/h3-7,10-11,13-16H,8-9H2,1-2H3
InChIKeyZRHWQFFYLLVRAX-UHFFFAOYSA-N
XLogP1.12
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-(3-phenylbutan-2-ylamino)butan-1-ol
CID 103871716
(2S)-2-(3-methylbutan-2-ylamino)-3-phenylpropan-1-ol
CID 102613770
(2R)-2-[[(1S)-1-phenylethyl]amino]butane-1,4-diol
CID 14041040
ethane;(2S)-2-phenylpropan-1-ol
CID 142206535
ethane;(2R)-2-phenylpropan-1-ol
CID 160644449
N-chloro-3-phenylbutan-2-amine
CID 89161860
(2R)-2-[[(1S)-1-phenylpropyl]amino]butan-1-ol
CID 28723478
(2R)-2-[(2-methyl-1-phenylpropyl)amino]butan-1-ol
CID 103922515
2-(benzhydrylamino)propan-1-ol
CID 43499566
(1S,2R)-1-(methylamino)-2-phenylpropan-1-ol
CID 173329938
2-[[(4-fluorophenyl)-phenylmethyl]amino]propane-1,3-diol
CID 65312987
2-[(1R)-2-hydroxy-1-phenylethyl]-1,3-di(propan-2-yl)guanidine
CID 10825467

Frequently Asked Questions

What is the IUPAC name of 2-(3-phenylbutan-2-ylamino)propane-1,3-diol?
The IUPAC name of 2-(3-phenylbutan-2-ylamino)propane-1,3-diol (CID 115724145) is 2-(3-phenylbutan-2-ylamino)propane-1,3-diol.
What is the SMILES notation for 2-(3-phenylbutan-2-ylamino)propane-1,3-diol?
The canonical SMILES for 2-(3-phenylbutan-2-ylamino)propane-1,3-diol is CC(NC(CO)CO)C(C)c1ccccc1.
What is the InChIKey of 2-(3-phenylbutan-2-ylamino)propane-1,3-diol?
The InChIKey is ZRHWQFFYLLVRAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2/c1-10(12-6-4-3-5-7-12)11(2)14-13(8-15)9-16/h3-7,10-11,13-16H,8-9H2,1-2H3.
What are the key properties of 2-(3-phenylbutan-2-ylamino)propane-1,3-diol?
2-(3-phenylbutan-2-ylamino)propane-1,3-diol has a molecular weight of 223.32 g/mol, XLogP of 1.12, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-phenylbutan-2-ylamino)propane-1,3-diol is sourced from PubChem (CID 115724145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).