2-(1-amino-3-hydroxypropyl)-4,6-ditert-butylphenol;hydrochloride

C17H30ClNO2 — CID 170874618

IUPAC2-(1-amino-3-hydroxypropyl)-4,6-ditert-butylphenol;hydrochloride
SMILESCC(C)(C)c1cc(C(N)CCO)c(O)c(C(C)(C)C)c1.Cl
InChIInChI=1S/C17H29NO2.ClH/c1-16(2,3)11-9-12(14(18)7-8-19)15(20)13(10-11)17(4,5)6;/h9-10,14,19-20H,7-8,18H2,1-6H3;1H
InChIKeyWUQAMYUEPROKEN-UHFFFAOYSA-N
MW315.89 g/mol
LogP3.79
Rot. Bonds3

About 2-(1-amino-3-hydroxypropyl)-4,6-ditert-butylphenol;hydrochloride

2-(1-amino-3-hydroxypropyl)-4,6-ditert-butylphenol;hydrochloride (PubChem CID 170874618) has the molecular formula C17H30ClNO2 and a molecular weight of 315.89 g/mol. Its IUPAC name is 2-(1-amino-3-hydroxypropyl)-4,6-ditert-butylphenol;hydrochloride.

Molecular Properties

Compound Name2-(1-amino-3-hydroxypropyl)-4,6-ditert-butylphenol;hydrochloride
PubChem CID170874618
Molecular FormulaC17H30ClNO2
Molecular Weight315.89 g/mol
Exact Mass315.20
IUPAC Name2-(1-amino-3-hydroxypropyl)-4,6-ditert-butylphenol;hydrochloride
SMILESCC(C)(C)c1cc(C(N)CCO)c(O)c(C(C)(C)C)c1.Cl
InChIInChI=1S/C17H29NO2.ClH/c1-16(2,3)11-9-12(14(18)7-8-19)15(20)13(10-11)17(4,5)6;/h9-10,14,19-20H,7-8,18H2,1-6H3;1H
InChIKeyWUQAMYUEPROKEN-UHFFFAOYSA-N
XLogP3.79
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.89
LogP ≤ 53.79
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

2-[(1S)-1-amino-4-methylpentyl]-4,6-ditert-butylphenol;hydrochloride
CID 171221472
2-[(1S)-1-amino-2-hydroxyethyl]-4,6-ditert-butylphenol
CID 66515999
2-[(1S)-1-amino-2-fluoroethyl]-4,6-ditert-butylphenol;hydrochloride
CID 171201880
(3S)-3-amino-3-(3,5-ditert-butyl-2-hydroxyphenyl)propanenitrile;hydrochloride
CID 171259898
2-[(1R)-1-amino-2,2-dimethylpropyl]-4,6-ditert-butylphenol;hydrochloride
CID 171247011
2-[(1S)-1-amino-2,2-difluoroethyl]-4,6-ditert-butylphenol;hydrochloride
CID 171247002
bis(2,4-ditert-butyl-6-propan-2-ylphenol);hydrazine
CID 174939437
2-[(1R,2S)-1-amino-2-hydroxypropyl]-4,6-ditert-butylphenol
CID 171261580
2-[(R)-amino(cyclopropyl)methyl]-4,6-ditert-butylphenol;hydrochloride
CID 171201914
3-amino-3-(2-tert-butylphenyl)propan-1-ol
CID 84779858
methyl (2R)-2-amino-2-(3,5-ditert-butyl-2-hydroxyphenyl)acetate
CID 171221473
2-[[4-[bis(3,5-ditert-butyl-2-hydroxyphenyl)methyl]phenyl]-(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4,6-ditert-butylphenol
CID 102598730

Frequently Asked Questions

What is the IUPAC name of 2-(1-amino-3-hydroxypropyl)-4,6-ditert-butylphenol;hydrochloride?
The IUPAC name of 2-(1-amino-3-hydroxypropyl)-4,6-ditert-butylphenol;hydrochloride (CID 170874618) is 2-(1-amino-3-hydroxypropyl)-4,6-ditert-butylphenol;hydrochloride.
What is the SMILES notation for 2-(1-amino-3-hydroxypropyl)-4,6-ditert-butylphenol;hydrochloride?
The canonical SMILES for 2-(1-amino-3-hydroxypropyl)-4,6-ditert-butylphenol;hydrochloride is CC(C)(C)c1cc(C(N)CCO)c(O)c(C(C)(C)C)c1.Cl.
What is the InChIKey of 2-(1-amino-3-hydroxypropyl)-4,6-ditert-butylphenol;hydrochloride?
The InChIKey is WUQAMYUEPROKEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO2.ClH/c1-16(2,3)11-9-12(14(18)7-8-19)15(20)13(10-11)17(4,5)6;/h9-10,14,19-20H,7-8,18H2,1-6H3;1H.
What are the key properties of 2-(1-amino-3-hydroxypropyl)-4,6-ditert-butylphenol;hydrochloride?
2-(1-amino-3-hydroxypropyl)-4,6-ditert-butylphenol;hydrochloride has a molecular weight of 315.89 g/mol, XLogP of 3.79, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-amino-3-hydroxypropyl)-4,6-ditert-butylphenol;hydrochloride is sourced from PubChem (CID 170874618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).