4-[1-(tert-butylamino)-3-hydroxypropan-2-yl]-2-(hydroxymethyl)phenol;hydrochloride

C14H24ClNO3 — CID 90678858

IUPAC4-[1-(tert-butylamino)-3-hydroxypropan-2-yl]-2-(hydroxymethyl)phenol;hydrochloride
SMILESCC(C)(C)NCC(CO)c1ccc(O)c(CO)c1.Cl
InChIInChI=1S/C14H23NO3.ClH/c1-14(2,3)15-7-12(9-17)10-4-5-13(18)11(6-10)8-16;/h4-6,12,15-18H,7-9H2,1-3H3;1H
InChIKeyPSZQHFNBFVUPRT-UHFFFAOYSA-N
MW289.80 g/mol
LogP1.77
Rot. Bonds5

About 4-[1-(tert-butylamino)-3-hydroxypropan-2-yl]-2-(hydroxymethyl)phenol;hydrochloride

4-[1-(tert-butylamino)-3-hydroxypropan-2-yl]-2-(hydroxymethyl)phenol;hydrochloride (PubChem CID 90678858) has the molecular formula C14H24ClNO3 and a molecular weight of 289.80 g/mol. Its IUPAC name is 4-[1-(tert-butylamino)-3-hydroxypropan-2-yl]-2-(hydroxymethyl)phenol;hydrochloride.

Molecular Properties

Compound Name4-[1-(tert-butylamino)-3-hydroxypropan-2-yl]-2-(hydroxymethyl)phenol;hydrochloride
PubChem CID90678858
Molecular FormulaC14H24ClNO3
Molecular Weight289.80 g/mol
Exact Mass289.14
IUPAC Name4-[1-(tert-butylamino)-3-hydroxypropan-2-yl]-2-(hydroxymethyl)phenol;hydrochloride
SMILESCC(C)(C)NCC(CO)c1ccc(O)c(CO)c1.Cl
InChIInChI=1S/C14H23NO3.ClH/c1-14(2,3)15-7-12(9-17)10-4-5-13(18)11(6-10)8-16;/h4-6,12,15-18H,7-9H2,1-3H3;1H
InChIKeyPSZQHFNBFVUPRT-UHFFFAOYSA-N
XLogP1.77
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.80
LogP ≤ 51.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(tert-butylamino)-3-hydroxypropan-2-yl]-2-(hydroxymethyl)phenol;hydrochloride?
The IUPAC name of 4-[1-(tert-butylamino)-3-hydroxypropan-2-yl]-2-(hydroxymethyl)phenol;hydrochloride (CID 90678858) is 4-[1-(tert-butylamino)-3-hydroxypropan-2-yl]-2-(hydroxymethyl)phenol;hydrochloride.
What is the SMILES notation for 4-[1-(tert-butylamino)-3-hydroxypropan-2-yl]-2-(hydroxymethyl)phenol;hydrochloride?
The canonical SMILES for 4-[1-(tert-butylamino)-3-hydroxypropan-2-yl]-2-(hydroxymethyl)phenol;hydrochloride is CC(C)(C)NCC(CO)c1ccc(O)c(CO)c1.Cl.
What is the InChIKey of 4-[1-(tert-butylamino)-3-hydroxypropan-2-yl]-2-(hydroxymethyl)phenol;hydrochloride?
The InChIKey is PSZQHFNBFVUPRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO3.ClH/c1-14(2,3)15-7-12(9-17)10-4-5-13(18)11(6-10)8-16;/h4-6,12,15-18H,7-9H2,1-3H3;1H.
What are the key properties of 4-[1-(tert-butylamino)-3-hydroxypropan-2-yl]-2-(hydroxymethyl)phenol;hydrochloride?
4-[1-(tert-butylamino)-3-hydroxypropan-2-yl]-2-(hydroxymethyl)phenol;hydrochloride has a molecular weight of 289.80 g/mol, XLogP of 1.77, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(tert-butylamino)-3-hydroxypropan-2-yl]-2-(hydroxymethyl)phenol;hydrochloride is sourced from PubChem (CID 90678858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).