N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylbutanamide

C13H18N2O3 — CID 43548167

IUPACN-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylbutanamide
SMILESCCC(C)C(=O)Nc1cc2c(cc1N)OCCO2
InChIInChI=1S/C13H18N2O3/c1-3-8(2)13(16)15-10-7-12-11(6-9(10)14)17-4-5-18-12/h6-8H,3-5,14H2,1-2H3,(H,15,16)
InChIKeyUXINMKTYZDWMDK-UHFFFAOYSA-N
MW250.30 g/mol
LogP2.02
Rot. Bonds3

About N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylbutanamide

N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylbutanamide (PubChem CID 43548167) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylbutanamide.

Molecular Properties

Compound NameN-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylbutanamide
PubChem CID43548167
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC NameN-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylbutanamide
SMILESCCC(C)C(=O)Nc1cc2c(cc1N)OCCO2
InChIInChI=1S/C13H18N2O3/c1-3-8(2)13(16)15-10-7-12-11(6-9(10)14)17-4-5-18-12/h6-8H,3-5,14H2,1-2H3,(H,15,16)
InChIKeyUXINMKTYZDWMDK-UHFFFAOYSA-N
XLogP2.02
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-(8-amino-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpentanamide
CID 43549090
1-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-3-propan-2-ylurea
CID 43551276
3-amino-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylpropanamide
CID 55105178
2-amino-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)butanamide
CID 43702364
N-(6-amino-1,3-benzodioxol-5-yl)-3-cyclopentyl-2-methylpropanamide;hydrochloride
CID 119618365
N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-dimethylpropanamide
CID 43548135
N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)octanamide
CID 43548138
N-(2-amino-4,5-dimethoxyphenyl)-2-methylbutanamide
CID 43549148
2-[(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-propan-2-ylacetamide
CID 43567840
(2S)-2-amino-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-methylpentanamide
CID 61172298
2-ethyl-N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)butanamide
CID 110778000
(2R)-N-(2-amino-4-methylphenyl)-2-methylbutanamide
CID 40788863

Frequently Asked Questions

What is the IUPAC name of N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylbutanamide?
The IUPAC name of N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylbutanamide (CID 43548167) is N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylbutanamide.
What is the SMILES notation for N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylbutanamide?
The canonical SMILES for N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylbutanamide is CCC(C)C(=O)Nc1cc2c(cc1N)OCCO2.
What is the InChIKey of N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylbutanamide?
The InChIKey is UXINMKTYZDWMDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-3-8(2)13(16)15-10-7-12-11(6-9(10)14)17-4-5-18-12/h6-8H,3-5,14H2,1-2H3,(H,15,16).
What are the key properties of N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylbutanamide?
N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylbutanamide has a molecular weight of 250.30 g/mol, XLogP of 2.02, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylbutanamide is sourced from PubChem (CID 43548167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).