2-[1-[[(2S)-1-hydroxybutan-2-yl]amino]ethyl]-5-methylphenol

C13H21NO2 — CID 104980904

IUPAC2-[1-[[(2S)-1-hydroxybutan-2-yl]amino]ethyl]-5-methylphenol
SMILESCC[C@@H](CO)NC(C)c1ccc(C)cc1O
InChIInChI=1S/C13H21NO2/c1-4-11(8-15)14-10(3)12-6-5-9(2)7-13(12)16/h5-7,10-11,14-16H,4,8H2,1-3H3/t10?,11-/m0/s1
InChIKeyKWMQUUMVXOUONX-DTIOYNMSSA-N
MW223.32 g/mol
LogP2.12
Rot. Bonds5

About 2-[1-[[(2S)-1-hydroxybutan-2-yl]amino]ethyl]-5-methylphenol

2-[1-[[(2S)-1-hydroxybutan-2-yl]amino]ethyl]-5-methylphenol (PubChem CID 104980904) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is 2-[1-[[(2S)-1-hydroxybutan-2-yl]amino]ethyl]-5-methylphenol.

Molecular Properties

Compound Name2-[1-[[(2S)-1-hydroxybutan-2-yl]amino]ethyl]-5-methylphenol
PubChem CID104980904
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Name2-[1-[[(2S)-1-hydroxybutan-2-yl]amino]ethyl]-5-methylphenol
SMILESCC[C@@H](CO)NC(C)c1ccc(C)cc1O
InChIInChI=1S/C13H21NO2/c1-4-11(8-15)14-10(3)12-6-5-9(2)7-13(12)16/h5-7,10-11,14-16H,4,8H2,1-3H3/t10?,11-/m0/s1
InChIKeyKWMQUUMVXOUONX-DTIOYNMSSA-N
XLogP2.12
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

5-fluoro-2-[1-(1-hydroxybutan-2-ylamino)ethyl]phenol
CID 63064953
2-[1-[(1-hydroxy-3-methylbutan-2-yl)amino]ethyl]-5-methylphenol
CID 79253947
2-[1-(hexan-2-ylamino)ethyl]-5-methylphenol
CID 62196420
2-[1-[[(1S)-2-hydroxy-1-phenylethyl]amino]ethyl]-5-methylphenol
CID 104582502
5-methyl-2-[1-(4,4,4-trifluorobutan-2-ylamino)ethyl]phenol
CID 113463320
4-fluoro-2-[1-[[(2S)-1-hydroxybutan-2-yl]amino]ethyl]phenol
CID 104980959
5-methyl-2-[1-(6-methylheptan-2-ylamino)ethyl]phenol
CID 43099355
(2R)-2-[1-(2,4-difluorophenyl)ethylamino]butan-1-ol
CID 103922371
2-[1-[4-(dimethylamino)butan-2-ylamino]ethyl]-5-methylphenol
CID 54963614
2-[1-(3,3-dimethylbutan-2-ylamino)ethyl]-5-methylphenol
CID 104582413
2-[1-(2-methylphenyl)ethylamino]butan-1-ol
CID 43207147
(2R)-2-[[(1S)-1-(2-methylphenyl)ethyl]amino]butan-1-ol
CID 28724030

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[(2S)-1-hydroxybutan-2-yl]amino]ethyl]-5-methylphenol?
The IUPAC name of 2-[1-[[(2S)-1-hydroxybutan-2-yl]amino]ethyl]-5-methylphenol (CID 104980904) is 2-[1-[[(2S)-1-hydroxybutan-2-yl]amino]ethyl]-5-methylphenol.
What is the SMILES notation for 2-[1-[[(2S)-1-hydroxybutan-2-yl]amino]ethyl]-5-methylphenol?
The canonical SMILES for 2-[1-[[(2S)-1-hydroxybutan-2-yl]amino]ethyl]-5-methylphenol is CC[C@@H](CO)NC(C)c1ccc(C)cc1O.
What is the InChIKey of 2-[1-[[(2S)-1-hydroxybutan-2-yl]amino]ethyl]-5-methylphenol?
The InChIKey is KWMQUUMVXOUONX-DTIOYNMSSA-N. The full InChI is InChI=1S/C13H21NO2/c1-4-11(8-15)14-10(3)12-6-5-9(2)7-13(12)16/h5-7,10-11,14-16H,4,8H2,1-3H3/t10?,11-/m0/s1.
What are the key properties of 2-[1-[[(2S)-1-hydroxybutan-2-yl]amino]ethyl]-5-methylphenol?
2-[1-[[(2S)-1-hydroxybutan-2-yl]amino]ethyl]-5-methylphenol has a molecular weight of 223.32 g/mol, XLogP of 2.12, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[(2S)-1-hydroxybutan-2-yl]amino]ethyl]-5-methylphenol is sourced from PubChem (CID 104980904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).