N-(4-aminobutan-2-yl)-3,4-dihydroxy-N-methylbenzamide

C12H18N2O3 — CID 107727840

IUPACN-(4-aminobutan-2-yl)-3,4-dihydroxy-N-methylbenzamide
SMILESCC(CCN)N(C)C(=O)c1ccc(O)c(O)c1
InChIInChI=1S/C12H18N2O3/c1-8(5-6-13)14(2)12(17)9-3-4-10(15)11(16)7-9/h3-4,7-8,15-16H,5-6,13H2,1-2H3
InChIKeyLOKSYFWTCNJXAY-UHFFFAOYSA-N
MW238.29 g/mol
LogP0.91
Rot. Bonds4

About N-(4-aminobutan-2-yl)-3,4-dihydroxy-N-methylbenzamide

N-(4-aminobutan-2-yl)-3,4-dihydroxy-N-methylbenzamide (PubChem CID 107727840) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is N-(4-aminobutan-2-yl)-3,4-dihydroxy-N-methylbenzamide.

Molecular Properties

Compound NameN-(4-aminobutan-2-yl)-3,4-dihydroxy-N-methylbenzamide
PubChem CID107727840
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC NameN-(4-aminobutan-2-yl)-3,4-dihydroxy-N-methylbenzamide
SMILESCC(CCN)N(C)C(=O)c1ccc(O)c(O)c1
InChIInChI=1S/C12H18N2O3/c1-8(5-6-13)14(2)12(17)9-3-4-10(15)11(16)7-9/h3-4,7-8,15-16H,5-6,13H2,1-2H3
InChIKeyLOKSYFWTCNJXAY-UHFFFAOYSA-N
XLogP0.91
TPSA86.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 50.91
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

3,4-dihydroxy-N-(1-hydroxypropan-2-yl)-N-methylbenzamide
CID 103956182
N-(4-aminobutan-2-yl)-N-methyl-2,3-dihydro-1H-indene-5-carboxamide
CID 63225271
N-(1-aminopropan-2-yl)-3-hydroxy-N,4-dimethylbenzamide
CID 104556594
N-(4-aminobutan-2-yl)-5-fluoro-2-hydroxy-N-methylbenzamide
CID 113281484
3,4-dihydroxy-N-methyl-N-(2-methylpropyl)benzamide
CID 103956449
ethane;N-ethyl-3,4-dihydroxy-N-methylbenzamide
CID 144926311
N-(1-bromopropan-2-yl)-3-chloro-4-hydroxy-N-methylbenzamide
CID 104555993
4-(aminomethyl)-N-methyl-N-pentan-2-ylbenzamide
CID 43571598
3-hydroxy-N,4-dimethyl-N-pentan-3-ylbenzamide
CID 43571474
N-(1-aminopropan-2-yl)-4-(dimethylamino)-N-methylbenzamide
CID 104556646
N-(1-aminopropan-2-yl)-N,3,4-trimethylbenzamide;hydrochloride
CID 119584915
4-hydroxy-N,3-dimethyl-N-pentan-3-ylbenzamide
CID 103956399

Frequently Asked Questions

What is the IUPAC name of N-(4-aminobutan-2-yl)-3,4-dihydroxy-N-methylbenzamide?
The IUPAC name of N-(4-aminobutan-2-yl)-3,4-dihydroxy-N-methylbenzamide (CID 107727840) is N-(4-aminobutan-2-yl)-3,4-dihydroxy-N-methylbenzamide.
What is the SMILES notation for N-(4-aminobutan-2-yl)-3,4-dihydroxy-N-methylbenzamide?
The canonical SMILES for N-(4-aminobutan-2-yl)-3,4-dihydroxy-N-methylbenzamide is CC(CCN)N(C)C(=O)c1ccc(O)c(O)c1.
What is the InChIKey of N-(4-aminobutan-2-yl)-3,4-dihydroxy-N-methylbenzamide?
The InChIKey is LOKSYFWTCNJXAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-8(5-6-13)14(2)12(17)9-3-4-10(15)11(16)7-9/h3-4,7-8,15-16H,5-6,13H2,1-2H3.
What are the key properties of N-(4-aminobutan-2-yl)-3,4-dihydroxy-N-methylbenzamide?
N-(4-aminobutan-2-yl)-3,4-dihydroxy-N-methylbenzamide has a molecular weight of 238.29 g/mol, XLogP of 0.91, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminobutan-2-yl)-3,4-dihydroxy-N-methylbenzamide is sourced from PubChem (CID 107727840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).