diethyl-[(2S)-2-[(R)-hydroxy(phenyl)methyl]butyl]azanium

C15H26NO+ — CID 6954543

IUPACdiethyl-[(2S)-2-[(R)-hydroxy(phenyl)methyl]butyl]azanium
SMILESCC[C@@H](C[NH+](CC)CC)[C@@H](O)c1ccccc1
InChIInChI=1S/C15H25NO/c1-4-13(12-16(5-2)6-3)15(17)14-10-8-7-9-11-14/h7-11,13,15,17H,4-6,12H2,1-3H3/p+1/t13-,15+/m0/s1
InChIKeyXRGPZLXXKGVDHA-DZGCQCFKSA-O
MW236.38 g/mol
LogP1.67
Rot. Bonds7

About diethyl-[(2S)-2-[(R)-hydroxy(phenyl)methyl]butyl]azanium

diethyl-[(2S)-2-[(R)-hydroxy(phenyl)methyl]butyl]azanium (PubChem CID 6954543) has the molecular formula C15H26NO+ and a molecular weight of 236.38 g/mol. Its IUPAC name is diethyl-[(2S)-2-[(R)-hydroxy(phenyl)methyl]butyl]azanium.

Molecular Properties

Compound Namediethyl-[(2S)-2-[(R)-hydroxy(phenyl)methyl]butyl]azanium
PubChem CID6954543
Molecular FormulaC15H26NO+
Molecular Weight236.38 g/mol
Exact Mass236.20
IUPAC Namediethyl-[(2S)-2-[(R)-hydroxy(phenyl)methyl]butyl]azanium
SMILESCC[C@@H](C[NH+](CC)CC)[C@@H](O)c1ccccc1
InChIInChI=1S/C15H25NO/c1-4-13(12-16(5-2)6-3)15(17)14-10-8-7-9-11-14/h7-11,13,15,17H,4-6,12H2,1-3H3/p+1/t13-,15+/m0/s1
InChIKeyXRGPZLXXKGVDHA-DZGCQCFKSA-O
XLogP1.67
TPSA24.67 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.38
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

2-ethyl-1-(4-phenylphenyl)butan-1-ol
CID 63425864
(1R,2S)-2-(diethylaminomethyl)-1-phenylbutan-1-ol
CID 921494
1-phenyl-2-propylpentan-1-ol
CID 82987900
(1S,2S)-2-amino-1-phenylbutan-1-ol
CID 36689126
benzene;2-phenylethane-1,1,2-triol
CID 174439943
1,2-diphenylethane-1,2-diol
CID 159073808
4-ethyl-3-phenylhexan-2-ol
CID 135184809
2-ethyl-1-(4-propan-2-ylphenyl)butan-1-ol
CID 61082952
[(1R,2R)-1,3-dihydroxy-1-phenylpropan-2-yl]-dimethylazanium
CID 173093688
1-[4-(1,2-dihydroxy-2-phenylethyl)phenyl]-2-phenylethane-1,2-diol
CID 14066931
1-phenylpropan-1-ol;hydrate
CID 156782934
(1R,2R)-2-(aminomethyl)-1-phenylhexan-1-ol
CID 10774706

Frequently Asked Questions

What is the IUPAC name of diethyl-[(2S)-2-[(R)-hydroxy(phenyl)methyl]butyl]azanium?
The IUPAC name of diethyl-[(2S)-2-[(R)-hydroxy(phenyl)methyl]butyl]azanium (CID 6954543) is diethyl-[(2S)-2-[(R)-hydroxy(phenyl)methyl]butyl]azanium.
What is the SMILES notation for diethyl-[(2S)-2-[(R)-hydroxy(phenyl)methyl]butyl]azanium?
The canonical SMILES for diethyl-[(2S)-2-[(R)-hydroxy(phenyl)methyl]butyl]azanium is CC[C@@H](C[NH+](CC)CC)[C@@H](O)c1ccccc1.
What is the InChIKey of diethyl-[(2S)-2-[(R)-hydroxy(phenyl)methyl]butyl]azanium?
The InChIKey is XRGPZLXXKGVDHA-DZGCQCFKSA-O. The full InChI is InChI=1S/C15H25NO/c1-4-13(12-16(5-2)6-3)15(17)14-10-8-7-9-11-14/h7-11,13,15,17H,4-6,12H2,1-3H3/p+1/t13-,15+/m0/s1.
What are the key properties of diethyl-[(2S)-2-[(R)-hydroxy(phenyl)methyl]butyl]azanium?
diethyl-[(2S)-2-[(R)-hydroxy(phenyl)methyl]butyl]azanium has a molecular weight of 236.38 g/mol, XLogP of 1.67, 7 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[(2S)-2-[(R)-hydroxy(phenyl)methyl]butyl]azanium is sourced from PubChem (CID 6954543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).