3-[(5-amino-2-hydroxyphenyl)methyl-methylamino]-N,2-dimethylpropanamide

C13H21N3O2 — CID 106914812

IUPAC3-[(5-amino-2-hydroxyphenyl)methyl-methylamino]-N,2-dimethylpropanamide
SMILESCNC(=O)C(C)CN(C)Cc1cc(N)ccc1O
InChIInChI=1S/C13H21N3O2/c1-9(13(18)15-2)7-16(3)8-10-6-11(14)4-5-12(10)17/h4-6,9,17H,7-8,14H2,1-3H3,(H,15,18)
InChIKeyPVHVNGSTARXJIA-UHFFFAOYSA-N
MW251.33 g/mol
LogP0.79
Rot. Bonds5

About 3-[(5-amino-2-hydroxyphenyl)methyl-methylamino]-N,2-dimethylpropanamide

3-[(5-amino-2-hydroxyphenyl)methyl-methylamino]-N,2-dimethylpropanamide (PubChem CID 106914812) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is 3-[(5-amino-2-hydroxyphenyl)methyl-methylamino]-N,2-dimethylpropanamide.

Molecular Properties

Compound Name3-[(5-amino-2-hydroxyphenyl)methyl-methylamino]-N,2-dimethylpropanamide
PubChem CID106914812
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name3-[(5-amino-2-hydroxyphenyl)methyl-methylamino]-N,2-dimethylpropanamide
SMILESCNC(=O)C(C)CN(C)Cc1cc(N)ccc1O
InChIInChI=1S/C13H21N3O2/c1-9(13(18)15-2)7-16(3)8-10-6-11(14)4-5-12(10)17/h4-6,9,17H,7-8,14H2,1-3H3,(H,15,18)
InChIKeyPVHVNGSTARXJIA-UHFFFAOYSA-N
XLogP0.79
TPSA78.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

3-[(5-bromo-2-hydroxyphenyl)methyl-methylamino]-N,2-dimethylpropanamide
CID 103887345
3-[(2-amino-4-bromophenyl)methyl-methylamino]-N,2-dimethylpropanamide
CID 106914748
3-[(2-carbamothioylphenyl)methyl-methylamino]-N,2-dimethylpropanamide
CID 106915708
3-[(4-bromo-2-fluorophenyl)methyl-methylamino]-N,2-dimethylpropanamide
CID 103722519
3-[[2-(5-amino-2-methylanilino)-2-oxoethyl]-methylamino]-N,2-dimethylpropanamide
CID 106914827
2-[4-[[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]amino]methyl]phenyl]acetic acid
CID 106916306
3-[(3,5-difluoro-4-hydroxyphenyl)methyl-methylamino]-N,2-dimethylpropanamide
CID 103887363
3-[[2-(4-amino-N-methylanilino)-2-oxoethyl]-methylamino]-N,2-dimethylpropanamide
CID 106914693
2,4-diamino-N-methyl-N-[2-methyl-3-(methylamino)-3-oxopropyl]benzamide
CID 106913866
3-(4-amino-2-iodo-N-methylanilino)-N,2-dimethylpropanamide
CID 106914273
3-[[2-(3-aminoprop-1-ynyl)phenyl]methyl-methylamino]-N,2-dimethylpropanamide
CID 106917845
3-[(6-amino-3-pyridinyl)methyl-methylamino]-N,2-dimethylpropanamide
CID 104870323

Frequently Asked Questions

What is the IUPAC name of 3-[(5-amino-2-hydroxyphenyl)methyl-methylamino]-N,2-dimethylpropanamide?
The IUPAC name of 3-[(5-amino-2-hydroxyphenyl)methyl-methylamino]-N,2-dimethylpropanamide (CID 106914812) is 3-[(5-amino-2-hydroxyphenyl)methyl-methylamino]-N,2-dimethylpropanamide.
What is the SMILES notation for 3-[(5-amino-2-hydroxyphenyl)methyl-methylamino]-N,2-dimethylpropanamide?
The canonical SMILES for 3-[(5-amino-2-hydroxyphenyl)methyl-methylamino]-N,2-dimethylpropanamide is CNC(=O)C(C)CN(C)Cc1cc(N)ccc1O.
What is the InChIKey of 3-[(5-amino-2-hydroxyphenyl)methyl-methylamino]-N,2-dimethylpropanamide?
The InChIKey is PVHVNGSTARXJIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-9(13(18)15-2)7-16(3)8-10-6-11(14)4-5-12(10)17/h4-6,9,17H,7-8,14H2,1-3H3,(H,15,18).
What are the key properties of 3-[(5-amino-2-hydroxyphenyl)methyl-methylamino]-N,2-dimethylpropanamide?
3-[(5-amino-2-hydroxyphenyl)methyl-methylamino]-N,2-dimethylpropanamide has a molecular weight of 251.33 g/mol, XLogP of 0.79, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-amino-2-hydroxyphenyl)methyl-methylamino]-N,2-dimethylpropanamide is sourced from PubChem (CID 106914812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).