N-[(3,4-dihydroxyphenyl)methyl]-2,2-dimethylpropanamide

C12H17NO3 — CID 67129617

IUPACN-[(3,4-dihydroxyphenyl)methyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)NCc1ccc(O)c(O)c1
InChIInChI=1S/C12H17NO3/c1-12(2,3)11(16)13-7-8-4-5-9(14)10(15)6-8/h4-6,14-15H,7H2,1-3H3,(H,13,16)
InChIKeyYSYPKVKPFRQONQ-UHFFFAOYSA-N
MW223.27 g/mol
LogP1.76
Rot. Bonds2

About N-[(3,4-dihydroxyphenyl)methyl]-2,2-dimethylpropanamide

N-[(3,4-dihydroxyphenyl)methyl]-2,2-dimethylpropanamide (PubChem CID 67129617) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is N-[(3,4-dihydroxyphenyl)methyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[(3,4-dihydroxyphenyl)methyl]-2,2-dimethylpropanamide
PubChem CID67129617
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC NameN-[(3,4-dihydroxyphenyl)methyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)NCc1ccc(O)c(O)c1
InChIInChI=1S/C12H17NO3/c1-12(2,3)11(16)13-7-8-4-5-9(14)10(15)6-8/h4-6,14-15H,7H2,1-3H3,(H,13,16)
InChIKeyYSYPKVKPFRQONQ-UHFFFAOYSA-N
XLogP1.76
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

N-[(3,4-dihydroxyphenyl)methyl]-2-hydroxyprop-2-enamide
CID 174910195
methyl 2-[(3,4-dihydroxyphenyl)methylamino]-2-methylpropanoate
CID 43725940
4-(methylaminomethyl)benzene-1,2-diol
CID 14515287
N-[[4-(4,4-dimethyl-3-oxopentyl)phenyl]methyl]-2,2-dimethylpropanamide
CID 158144482
N-[(4-chloro-3-nitrophenyl)methyl]-2,2-dimethylpropanamide
CID 66765017
N-(1H-indazol-6-ylmethyl)-2,2-dimethylpropanamide
CID 110470760
2,2-dimethyl-N-(quinolin-6-ylmethyl)propanamide
CID 110470774
4-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]benzene-1,2-diol
CID 28724969
1-[(3,4-dihydroxyphenyl)methyl]-3-(2,4,4-trimethylpentan-2-yl)thiourea
CID 3540503
N-[(4-carbamothioylphenyl)methyl]-2,2-dimethylpropanamide
CID 62309629
N-[(3,4-dihydroxyphenyl)methyl]-2,3-dihydroxybenzamide
CID 141325357
ethane;4-(methylaminomethyl)benzene-1,2-diol
CID 142030506

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dihydroxyphenyl)methyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[(3,4-dihydroxyphenyl)methyl]-2,2-dimethylpropanamide (CID 67129617) is N-[(3,4-dihydroxyphenyl)methyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[(3,4-dihydroxyphenyl)methyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[(3,4-dihydroxyphenyl)methyl]-2,2-dimethylpropanamide is CC(C)(C)C(=O)NCc1ccc(O)c(O)c1.
What is the InChIKey of N-[(3,4-dihydroxyphenyl)methyl]-2,2-dimethylpropanamide?
The InChIKey is YSYPKVKPFRQONQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-12(2,3)11(16)13-7-8-4-5-9(14)10(15)6-8/h4-6,14-15H,7H2,1-3H3,(H,13,16).
What are the key properties of N-[(3,4-dihydroxyphenyl)methyl]-2,2-dimethylpropanamide?
N-[(3,4-dihydroxyphenyl)methyl]-2,2-dimethylpropanamide has a molecular weight of 223.27 g/mol, XLogP of 1.76, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dihydroxyphenyl)methyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 67129617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).