2-amino-1-(3,4-dihydroxyphenyl)butan-1-one

C10H13NO3 — CID 82400550

IUPAC2-amino-1-(3,4-dihydroxyphenyl)butan-1-one
SMILESCCC(N)C(=O)c1ccc(O)c(O)c1
InChIInChI=1S/C10H13NO3/c1-2-7(11)10(14)6-3-4-8(12)9(13)5-6/h3-5,7,12-13H,2,11H2,1H3
InChIKeySRELCPJJZUFVLV-UHFFFAOYSA-N
MW195.22 g/mol
LogP1.02
Rot. Bonds3

About 2-amino-1-(3,4-dihydroxyphenyl)butan-1-one

2-amino-1-(3,4-dihydroxyphenyl)butan-1-one (PubChem CID 82400550) has the molecular formula C10H13NO3 and a molecular weight of 195.22 g/mol. Its IUPAC name is 2-amino-1-(3,4-dihydroxyphenyl)butan-1-one.

Molecular Properties

Compound Name2-amino-1-(3,4-dihydroxyphenyl)butan-1-one
PubChem CID82400550
Molecular FormulaC10H13NO3
Molecular Weight195.22 g/mol
Exact Mass195.09
IUPAC Name2-amino-1-(3,4-dihydroxyphenyl)butan-1-one
SMILESCCC(N)C(=O)c1ccc(O)c(O)c1
InChIInChI=1S/C10H13NO3/c1-2-7(11)10(14)6-3-4-8(12)9(13)5-6/h3-5,7,12-13H,2,11H2,1H3
InChIKeySRELCPJJZUFVLV-UHFFFAOYSA-N
XLogP1.02
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

2-amino-1-(4-hydroxyphenyl)butan-1-one;hydrochloride
CID 86601556
(2S)-2-amino-1-(4-fluorophenyl)butan-1-one
CID 6940476
2-amino-1-(3-chloro-4-methylphenyl)butan-1-one
CID 107561317
(2S)-2-amino-1-(4-chlorophenyl)butan-1-one
CID 779152
2-amino-1-(4-chlorophenyl)butan-1-one
CID 2831614
1-(3,4-dihydroxyphenyl)-2-(propylamino)butan-1-one
CID 3027855
(2S)-2-amino-1-thiophen-3-ylbutan-1-one
CID 165468117
(2R)-2-[(3,4-dihydroxybenzoyl)amino]butanoic acid
CID 107728136
N-(2-amino-4,4-dimethylpentyl)-3,4-dihydroxybenzamide
CID 107727577
3,4-dihydroxy-N-(2-hydroxyethyl)-N-pentan-3-ylbenzamide
CID 107728479
2-(tert-butylamino)-1-(3,4-dihydroxyphenyl)propan-1-one
CID 13080781
N-(4-aminobutan-2-yl)-3,4-dihydroxy-N-methylbenzamide
CID 107727840

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(3,4-dihydroxyphenyl)butan-1-one?
The IUPAC name of 2-amino-1-(3,4-dihydroxyphenyl)butan-1-one (CID 82400550) is 2-amino-1-(3,4-dihydroxyphenyl)butan-1-one.
What is the SMILES notation for 2-amino-1-(3,4-dihydroxyphenyl)butan-1-one?
The canonical SMILES for 2-amino-1-(3,4-dihydroxyphenyl)butan-1-one is CCC(N)C(=O)c1ccc(O)c(O)c1.
What is the InChIKey of 2-amino-1-(3,4-dihydroxyphenyl)butan-1-one?
The InChIKey is SRELCPJJZUFVLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3/c1-2-7(11)10(14)6-3-4-8(12)9(13)5-6/h3-5,7,12-13H,2,11H2,1H3.
What are the key properties of 2-amino-1-(3,4-dihydroxyphenyl)butan-1-one?
2-amino-1-(3,4-dihydroxyphenyl)butan-1-one has a molecular weight of 195.22 g/mol, XLogP of 1.02, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(3,4-dihydroxyphenyl)butan-1-one is sourced from PubChem (CID 82400550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).