5-(2-amino-3,3-dimethylbutanoyl)-2-hydroxybenzaldehyde;hydrochloride

C13H18ClNO3 — CID 166641780

IUPAC5-(2-amino-3,3-dimethylbutanoyl)-2-hydroxybenzaldehyde;hydrochloride
SMILESCC(C)(C)C(N)C(=O)c1ccc(O)c(C=O)c1.Cl
InChIInChI=1S/C13H17NO3.ClH/c1-13(2,3)12(14)11(17)8-4-5-10(16)9(6-8)7-15;/h4-7,12,16H,14H2,1-3H3;1H
InChIKeyTXWFMVBPTRSAFY-UHFFFAOYSA-N
MW271.74 g/mol
LogP2.18
Rot. Bonds3

About 5-(2-amino-3,3-dimethylbutanoyl)-2-hydroxybenzaldehyde;hydrochloride

5-(2-amino-3,3-dimethylbutanoyl)-2-hydroxybenzaldehyde;hydrochloride (PubChem CID 166641780) has the molecular formula C13H18ClNO3 and a molecular weight of 271.74 g/mol. Its IUPAC name is 5-(2-amino-3,3-dimethylbutanoyl)-2-hydroxybenzaldehyde;hydrochloride.

Molecular Properties

Compound Name5-(2-amino-3,3-dimethylbutanoyl)-2-hydroxybenzaldehyde;hydrochloride
PubChem CID166641780
Molecular FormulaC13H18ClNO3
Molecular Weight271.74 g/mol
Exact Mass271.10
IUPAC Name5-(2-amino-3,3-dimethylbutanoyl)-2-hydroxybenzaldehyde;hydrochloride
SMILESCC(C)(C)C(N)C(=O)c1ccc(O)c(C=O)c1.Cl
InChIInChI=1S/C13H17NO3.ClH/c1-13(2,3)12(14)11(17)8-4-5-10(16)9(6-8)7-15;/h4-7,12,16H,14H2,1-3H3;1H
InChIKeyTXWFMVBPTRSAFY-UHFFFAOYSA-N
XLogP2.18
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.74
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-5-[1,2,2-tris(3-formyl-4-hydroxyphenyl)ethenyl]benzaldehyde
CID 146013313
2-amino-1-(3,4-dichlorophenyl)-3,3-dimethylbutan-1-one
CID 116611550
2-amino-1-(3-methoxyphenyl)-3,3-dimethylbutan-1-one
CID 116611446
5-(1-aminoethyl)-2-hydroxybenzaldehyde
CID 105432657
2-amino-1-(3,5-difluorophenyl)-3,3-dimethylbutan-1-one
CID 116611562
5-(4-chlorobenzoyl)-2-hydroxybenzaldehyde
CID 100926056
2-(3-formyl-4-hydroxyphenyl)-2-methylpropanoic acid
CID 87741445
[4-(2-amino-3,3-dimethylbutanoyl)-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 70552937
N-(3-formyl-4-hydroxyphenyl)-2-methylpropanamide
CID 121216988
methyl 4-[(3-formyl-4-hydroxyphenyl)diazenyl]benzoate
CID 136794481
5-[2-(3-formyl-4-hydroxyphenyl)ethynyl]-2-hydroxybenzaldehyde
CID 102476635
2-amino-2-methylpropane-1,3-diol;5-bromo-2-hydroxybenzaldehyde
CID 174749631

Frequently Asked Questions

What is the IUPAC name of 5-(2-amino-3,3-dimethylbutanoyl)-2-hydroxybenzaldehyde;hydrochloride?
The IUPAC name of 5-(2-amino-3,3-dimethylbutanoyl)-2-hydroxybenzaldehyde;hydrochloride (CID 166641780) is 5-(2-amino-3,3-dimethylbutanoyl)-2-hydroxybenzaldehyde;hydrochloride.
What is the SMILES notation for 5-(2-amino-3,3-dimethylbutanoyl)-2-hydroxybenzaldehyde;hydrochloride?
The canonical SMILES for 5-(2-amino-3,3-dimethylbutanoyl)-2-hydroxybenzaldehyde;hydrochloride is CC(C)(C)C(N)C(=O)c1ccc(O)c(C=O)c1.Cl.
What is the InChIKey of 5-(2-amino-3,3-dimethylbutanoyl)-2-hydroxybenzaldehyde;hydrochloride?
The InChIKey is TXWFMVBPTRSAFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3.ClH/c1-13(2,3)12(14)11(17)8-4-5-10(16)9(6-8)7-15;/h4-7,12,16H,14H2,1-3H3;1H.
What are the key properties of 5-(2-amino-3,3-dimethylbutanoyl)-2-hydroxybenzaldehyde;hydrochloride?
5-(2-amino-3,3-dimethylbutanoyl)-2-hydroxybenzaldehyde;hydrochloride has a molecular weight of 271.74 g/mol, XLogP of 2.18, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-amino-3,3-dimethylbutanoyl)-2-hydroxybenzaldehyde;hydrochloride is sourced from PubChem (CID 166641780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).