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

C13H23ClN2O2 — CID 90678862

IUPAC2-amino-4-[1-(tert-butylamino)-3-hydroxypropan-2-yl]phenol;hydrochloride
SMILESCC(C)(C)NCC(CO)c1ccc(O)c(N)c1.Cl
InChIInChI=1S/C13H22N2O2.ClH/c1-13(2,3)15-7-10(8-16)9-4-5-12(17)11(14)6-9;/h4-6,10,15-17H,7-8,14H2,1-3H3;1H
InChIKeyNASBZMMAYGYHBH-UHFFFAOYSA-N
MW274.79 g/mol
LogP1.86
Rot. Bonds4

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

2-amino-4-[1-(tert-butylamino)-3-hydroxypropan-2-yl]phenol;hydrochloride (PubChem CID 90678862) has the molecular formula C13H23ClN2O2 and a molecular weight of 274.79 g/mol. Its IUPAC name is 2-amino-4-[1-(tert-butylamino)-3-hydroxypropan-2-yl]phenol;hydrochloride.

Molecular Properties

Compound Name2-amino-4-[1-(tert-butylamino)-3-hydroxypropan-2-yl]phenol;hydrochloride
PubChem CID90678862
Molecular FormulaC13H23ClN2O2
Molecular Weight274.79 g/mol
Exact Mass274.14
IUPAC Name2-amino-4-[1-(tert-butylamino)-3-hydroxypropan-2-yl]phenol;hydrochloride
SMILESCC(C)(C)NCC(CO)c1ccc(O)c(N)c1.Cl
InChIInChI=1S/C13H22N2O2.ClH/c1-13(2,3)15-7-10(8-16)9-4-5-12(17)11(14)6-9;/h4-6,10,15-17H,7-8,14H2,1-3H3;1H
InChIKeyNASBZMMAYGYHBH-UHFFFAOYSA-N
XLogP1.86
TPSA78.51 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.79
LogP ≤ 51.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[1-(tert-butylamino)-3-hydroxypropan-2-yl]phenol;hydrochloride?
The IUPAC name of 2-amino-4-[1-(tert-butylamino)-3-hydroxypropan-2-yl]phenol;hydrochloride (CID 90678862) is 2-amino-4-[1-(tert-butylamino)-3-hydroxypropan-2-yl]phenol;hydrochloride.
What is the SMILES notation for 2-amino-4-[1-(tert-butylamino)-3-hydroxypropan-2-yl]phenol;hydrochloride?
The canonical SMILES for 2-amino-4-[1-(tert-butylamino)-3-hydroxypropan-2-yl]phenol;hydrochloride is CC(C)(C)NCC(CO)c1ccc(O)c(N)c1.Cl.
What is the InChIKey of 2-amino-4-[1-(tert-butylamino)-3-hydroxypropan-2-yl]phenol;hydrochloride?
The InChIKey is NASBZMMAYGYHBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2.ClH/c1-13(2,3)15-7-10(8-16)9-4-5-12(17)11(14)6-9;/h4-6,10,15-17H,7-8,14H2,1-3H3;1H.
What are the key properties of 2-amino-4-[1-(tert-butylamino)-3-hydroxypropan-2-yl]phenol;hydrochloride?
2-amino-4-[1-(tert-butylamino)-3-hydroxypropan-2-yl]phenol;hydrochloride has a molecular weight of 274.79 g/mol, XLogP of 1.86, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[1-(tert-butylamino)-3-hydroxypropan-2-yl]phenol;hydrochloride is sourced from PubChem (CID 90678862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).