2-(tert-butylamino)-1-(4-hydroxyphenyl)propane-1,3-diol

C13H21NO3 — CID 139880051

IUPAC2-(tert-butylamino)-1-(4-hydroxyphenyl)propane-1,3-diol
SMILESCC(C)(C)NC(CO)C(O)c1ccc(O)cc1
InChIInChI=1S/C13H21NO3/c1-13(2,3)14-11(8-15)12(17)9-4-6-10(16)7-5-9/h4-7,11-12,14-17H,8H2,1-3H3
InChIKeyBOYXNPRTVWANJS-UHFFFAOYSA-N
MW239.31 g/mol
LogP1.17
Rot. Bonds4

About 2-(tert-butylamino)-1-(4-hydroxyphenyl)propane-1,3-diol

2-(tert-butylamino)-1-(4-hydroxyphenyl)propane-1,3-diol (PubChem CID 139880051) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is 2-(tert-butylamino)-1-(4-hydroxyphenyl)propane-1,3-diol.

Molecular Properties

Compound Name2-(tert-butylamino)-1-(4-hydroxyphenyl)propane-1,3-diol
PubChem CID139880051
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name2-(tert-butylamino)-1-(4-hydroxyphenyl)propane-1,3-diol
SMILESCC(C)(C)NC(CO)C(O)c1ccc(O)cc1
InChIInChI=1S/C13H21NO3/c1-13(2,3)14-11(8-15)12(17)9-4-6-10(16)7-5-9/h4-7,11-12,14-17H,8H2,1-3H3
InChIKeyBOYXNPRTVWANJS-UHFFFAOYSA-N
XLogP1.17
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 51.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(1S)-1-(4-hydroxyphenyl)propane-1,2,3-triol
CID 141239504
4-[(tert-butylamino)-(4-tert-butylphenyl)methyl]phenol
CID 90210185
methyl 4-(tert-butylamino)-5-hydroxy-5-(4-methylphenyl)pentanoate
CID 82347574
[1-[(1,3-dihydroxy-1-phenylpropan-2-yl)amino]-3-(4-hydroxyphenyl)-2-methyl-1-oxopropan-2-yl]carbamic acid
CID 18386813
4-[4-(hydroxymethyl)-2,2,5,5-tetramethylhexan-3-yl]phenol
CID 71234769
[(1R,2R)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]azanium
CID 6931144
4-[(2R,3R)-3-amino-4-fluoro-3-methylbutan-2-yl]phenol
CID 163467451
methyl 3-hydroxy-3-(4-hydroxyphenyl)-2-methylpropanoate
CID 62393477
N-(1,3-dihydroxy-1-phenylpropan-2-yl)formamide
CID 13382275
N-[(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]formamide
CID 13382276
4-[1-(4-hydroxyphenyl)-2,2-dimethylpropyl]phenol
CID 15597034
tert-butyl N-[3-hydroxy-1-(4-hydroxyphenyl)-1-phenylpropan-2-yl]carbamate
CID 122360905

Frequently Asked Questions

What is the IUPAC name of 2-(tert-butylamino)-1-(4-hydroxyphenyl)propane-1,3-diol?
The IUPAC name of 2-(tert-butylamino)-1-(4-hydroxyphenyl)propane-1,3-diol (CID 139880051) is 2-(tert-butylamino)-1-(4-hydroxyphenyl)propane-1,3-diol.
What is the SMILES notation for 2-(tert-butylamino)-1-(4-hydroxyphenyl)propane-1,3-diol?
The canonical SMILES for 2-(tert-butylamino)-1-(4-hydroxyphenyl)propane-1,3-diol is CC(C)(C)NC(CO)C(O)c1ccc(O)cc1.
What is the InChIKey of 2-(tert-butylamino)-1-(4-hydroxyphenyl)propane-1,3-diol?
The InChIKey is BOYXNPRTVWANJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3/c1-13(2,3)14-11(8-15)12(17)9-4-6-10(16)7-5-9/h4-7,11-12,14-17H,8H2,1-3H3.
What are the key properties of 2-(tert-butylamino)-1-(4-hydroxyphenyl)propane-1,3-diol?
2-(tert-butylamino)-1-(4-hydroxyphenyl)propane-1,3-diol has a molecular weight of 239.31 g/mol, XLogP of 1.17, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tert-butylamino)-1-(4-hydroxyphenyl)propane-1,3-diol is sourced from PubChem (CID 139880051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).