5-[[3-(tert-butylamino)-2-hydroxypropoxy]methyl]benzene-1,3-diol

C14H23NO4 — CID 15670646

IUPAC5-[[3-(tert-butylamino)-2-hydroxypropoxy]methyl]benzene-1,3-diol
SMILESCC(C)(C)NCC(O)COCc1cc(O)cc(O)c1
InChIInChI=1S/C14H23NO4/c1-14(2,3)15-7-13(18)9-19-8-10-4-11(16)6-12(17)5-10/h4-6,13,15-18H,7-9H2,1-3H3
InChIKeyVLEMVLOWHMCXQM-UHFFFAOYSA-N
MW269.34 g/mol
LogP1.36
Rot. Bonds6

About 5-[[3-(tert-butylamino)-2-hydroxypropoxy]methyl]benzene-1,3-diol

5-[[3-(tert-butylamino)-2-hydroxypropoxy]methyl]benzene-1,3-diol (PubChem CID 15670646) has the molecular formula C14H23NO4 and a molecular weight of 269.34 g/mol. Its IUPAC name is 5-[[3-(tert-butylamino)-2-hydroxypropoxy]methyl]benzene-1,3-diol.

Molecular Properties

Compound Name5-[[3-(tert-butylamino)-2-hydroxypropoxy]methyl]benzene-1,3-diol
PubChem CID15670646
Molecular FormulaC14H23NO4
Molecular Weight269.34 g/mol
Exact Mass269.16
IUPAC Name5-[[3-(tert-butylamino)-2-hydroxypropoxy]methyl]benzene-1,3-diol
SMILESCC(C)(C)NCC(O)COCc1cc(O)cc(O)c1
InChIInChI=1S/C14H23NO4/c1-14(2,3)15-7-13(18)9-19-8-10-4-11(16)6-12(17)5-10/h4-6,13,15-18H,7-9H2,1-3H3
InChIKeyVLEMVLOWHMCXQM-UHFFFAOYSA-N
XLogP1.36
TPSA81.95 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 51.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

5-[[3-(tert-butylamino)-2-hydroxypropoxy]methyl]benzene-1,2,3-triol
CID 15670647
(2R)-1-(tert-butylamino)-3-[(4-chlorophenyl)methoxy]propan-2-ol
CID 7024938
1-(tert-butylamino)-3-ethoxypropan-2-ol
CID 63933571
1-(tert-butylamino)-3-[(E)-3-phenylprop-2-enoxy]propan-2-ol
CID 12797749
1-(tert-butylamino)-3-(3-methylbutoxy)propan-2-ol
CID 110181624
(2S)-1-(tert-butylamino)-3-(3,5-dimethylphenoxy)propan-2-ol
CID 780164
1-aminooxy-3-(tert-butylamino)propan-2-ol;dihydrochloride
CID 13017286
1-(tert-butylamino)-3-methoxypropan-2-ol;hydrochloride
CID 45265339
3-[(1S)-2-(tert-butylamino)-1-hydroxyethyl]-5-(hydroxymethyl)phenol
CID 97301960
1-(tert-butylamino)-3-[2-(4-ethylphenoxy)ethoxy]propan-2-ol;hydrochloride
CID 12005829
2-[(2-hydroxy-3-phenylmethoxypropyl)amino]-2-methylbutanoic acid
CID 79788909
1-phenylmethoxy-3-[2-(1,3-thiazol-2-yl)propan-2-ylamino]propan-2-ol
CID 103828812

Frequently Asked Questions

What is the IUPAC name of 5-[[3-(tert-butylamino)-2-hydroxypropoxy]methyl]benzene-1,3-diol?
The IUPAC name of 5-[[3-(tert-butylamino)-2-hydroxypropoxy]methyl]benzene-1,3-diol (CID 15670646) is 5-[[3-(tert-butylamino)-2-hydroxypropoxy]methyl]benzene-1,3-diol.
What is the SMILES notation for 5-[[3-(tert-butylamino)-2-hydroxypropoxy]methyl]benzene-1,3-diol?
The canonical SMILES for 5-[[3-(tert-butylamino)-2-hydroxypropoxy]methyl]benzene-1,3-diol is CC(C)(C)NCC(O)COCc1cc(O)cc(O)c1.
What is the InChIKey of 5-[[3-(tert-butylamino)-2-hydroxypropoxy]methyl]benzene-1,3-diol?
The InChIKey is VLEMVLOWHMCXQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO4/c1-14(2,3)15-7-13(18)9-19-8-10-4-11(16)6-12(17)5-10/h4-6,13,15-18H,7-9H2,1-3H3.
What are the key properties of 5-[[3-(tert-butylamino)-2-hydroxypropoxy]methyl]benzene-1,3-diol?
5-[[3-(tert-butylamino)-2-hydroxypropoxy]methyl]benzene-1,3-diol has a molecular weight of 269.34 g/mol, XLogP of 1.36, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(tert-butylamino)-2-hydroxypropoxy]methyl]benzene-1,3-diol is sourced from PubChem (CID 15670646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).