N-(3-amino-2,2-dimethylcyclobutyl)-3,4-dihydroxybenzamide

C13H18N2O3 — CID 107727566

IUPACN-(3-amino-2,2-dimethylcyclobutyl)-3,4-dihydroxybenzamide
SMILESCC1(C)C(N)CC1NC(=O)c1ccc(O)c(O)c1
InChIInChI=1S/C13H18N2O3/c1-13(2)10(14)6-11(13)15-12(18)7-3-4-8(16)9(17)5-7/h3-5,10-11,16-17H,6,14H2,1-2H3,(H,15,18)
InChIKeySPPOBHSLPPTIRI-UHFFFAOYSA-N
MW250.30 g/mol
LogP0.95
Rot. Bonds2

About N-(3-amino-2,2-dimethylcyclobutyl)-3,4-dihydroxybenzamide

N-(3-amino-2,2-dimethylcyclobutyl)-3,4-dihydroxybenzamide (PubChem CID 107727566) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is N-(3-amino-2,2-dimethylcyclobutyl)-3,4-dihydroxybenzamide.

Molecular Properties

Compound NameN-(3-amino-2,2-dimethylcyclobutyl)-3,4-dihydroxybenzamide
PubChem CID107727566
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC NameN-(3-amino-2,2-dimethylcyclobutyl)-3,4-dihydroxybenzamide
SMILESCC1(C)C(N)CC1NC(=O)c1ccc(O)c(O)c1
InChIInChI=1S/C13H18N2O3/c1-13(2)10(14)6-11(13)15-12(18)7-3-4-8(16)9(17)5-7/h3-5,10-11,16-17H,6,14H2,1-2H3,(H,15,18)
InChIKeySPPOBHSLPPTIRI-UHFFFAOYSA-N
XLogP0.95
TPSA95.58 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 50.95
H-Bond Donors ≤ 54
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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Frequently Asked Questions

What is the IUPAC name of N-(3-amino-2,2-dimethylcyclobutyl)-3,4-dihydroxybenzamide?
The IUPAC name of N-(3-amino-2,2-dimethylcyclobutyl)-3,4-dihydroxybenzamide (CID 107727566) is N-(3-amino-2,2-dimethylcyclobutyl)-3,4-dihydroxybenzamide.
What is the SMILES notation for N-(3-amino-2,2-dimethylcyclobutyl)-3,4-dihydroxybenzamide?
The canonical SMILES for N-(3-amino-2,2-dimethylcyclobutyl)-3,4-dihydroxybenzamide is CC1(C)C(N)CC1NC(=O)c1ccc(O)c(O)c1.
What is the InChIKey of N-(3-amino-2,2-dimethylcyclobutyl)-3,4-dihydroxybenzamide?
The InChIKey is SPPOBHSLPPTIRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-13(2)10(14)6-11(13)15-12(18)7-3-4-8(16)9(17)5-7/h3-5,10-11,16-17H,6,14H2,1-2H3,(H,15,18).
What are the key properties of N-(3-amino-2,2-dimethylcyclobutyl)-3,4-dihydroxybenzamide?
N-(3-amino-2,2-dimethylcyclobutyl)-3,4-dihydroxybenzamide has a molecular weight of 250.30 g/mol, XLogP of 0.95, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-2,2-dimethylcyclobutyl)-3,4-dihydroxybenzamide is sourced from PubChem (CID 107727566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).