6-amino-N-(1-hydroxypentan-3-yl)-1,3-benzodioxole-5-carboxamide

C13H18N2O4 — CID 103543432

IUPAC6-amino-N-(1-hydroxypentan-3-yl)-1,3-benzodioxole-5-carboxamide
SMILESCCC(CCO)NC(=O)c1cc2c(cc1N)OCO2
InChIInChI=1S/C13H18N2O4/c1-2-8(3-4-16)15-13(17)9-5-11-12(6-10(9)14)19-7-18-11/h5-6,8,16H,2-4,7,14H2,1H3,(H,15,17)
InChIKeyJWRKRNVEUKOSSU-UHFFFAOYSA-N
MW266.30 g/mol
LogP0.89
Rot. Bonds5

About 6-amino-N-(1-hydroxypentan-3-yl)-1,3-benzodioxole-5-carboxamide

6-amino-N-(1-hydroxypentan-3-yl)-1,3-benzodioxole-5-carboxamide (PubChem CID 103543432) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is 6-amino-N-(1-hydroxypentan-3-yl)-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound Name6-amino-N-(1-hydroxypentan-3-yl)-1,3-benzodioxole-5-carboxamide
PubChem CID103543432
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name6-amino-N-(1-hydroxypentan-3-yl)-1,3-benzodioxole-5-carboxamide
SMILESCCC(CCO)NC(=O)c1cc2c(cc1N)OCO2
InChIInChI=1S/C13H18N2O4/c1-2-8(3-4-16)15-13(17)9-5-11-12(6-10(9)14)19-7-18-11/h5-6,8,16H,2-4,7,14H2,1H3,(H,15,17)
InChIKeyJWRKRNVEUKOSSU-UHFFFAOYSA-N
XLogP0.89
TPSA93.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-amino-N-(4-hydroxy-1-methoxybutan-2-yl)-1,3-benzodioxole-5-carboxamide
CID 106152004
6-amino-N-[2-(2-hydroxyethyl)pentyl]-1,3-benzodioxole-5-carboxamide
CID 106113370
6-amino-N-(4-methoxybutan-2-yl)-1,3-benzodioxole-5-carboxamide
CID 103543193
6-amino-N-(4-hydroxy-3-methylbutan-2-yl)-1,3-benzodioxole-5-carboxamide
CID 103543416
6-amino-N-(3,3-dimethylbutan-2-yl)-1,3-benzodioxole-5-carboxamide
CID 103543392
6-amino-N-(2-hydroxypentyl)-1,3-benzodioxole-5-carboxamide
CID 103543433
6-amino-N-(1,3-dihydroxy-2-methylpropan-2-yl)-1,3-benzodioxole-5-carboxamide
CID 103543329
6-amino-N-(3-methyl-2-propan-2-ylbutyl)-1,3-benzodioxole-5-carboxamide
CID 103543515
6-amino-N-(2,3-dihydroxypropyl)-1,3-benzodioxole-5-carboxamide
CID 103543245
6-amino-N-(1-cyclohexylethyl)-1,3-benzodioxole-5-carboxamide
CID 103543073
6-amino-N-(4-amino-2-methyl-4-oxobutan-2-yl)-1,3-benzodioxole-5-carboxamide
CID 106095397
3-amino-2-bromo-N-(1-hydroxypentan-3-yl)benzamide
CID 113495433

Frequently Asked Questions

What is the IUPAC name of 6-amino-N-(1-hydroxypentan-3-yl)-1,3-benzodioxole-5-carboxamide?
The IUPAC name of 6-amino-N-(1-hydroxypentan-3-yl)-1,3-benzodioxole-5-carboxamide (CID 103543432) is 6-amino-N-(1-hydroxypentan-3-yl)-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for 6-amino-N-(1-hydroxypentan-3-yl)-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for 6-amino-N-(1-hydroxypentan-3-yl)-1,3-benzodioxole-5-carboxamide is CCC(CCO)NC(=O)c1cc2c(cc1N)OCO2.
What is the InChIKey of 6-amino-N-(1-hydroxypentan-3-yl)-1,3-benzodioxole-5-carboxamide?
The InChIKey is JWRKRNVEUKOSSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-2-8(3-4-16)15-13(17)9-5-11-12(6-10(9)14)19-7-18-11/h5-6,8,16H,2-4,7,14H2,1H3,(H,15,17).
What are the key properties of 6-amino-N-(1-hydroxypentan-3-yl)-1,3-benzodioxole-5-carboxamide?
6-amino-N-(1-hydroxypentan-3-yl)-1,3-benzodioxole-5-carboxamide has a molecular weight of 266.30 g/mol, XLogP of 0.89, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-N-(1-hydroxypentan-3-yl)-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 103543432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).