N-(5-amino-2,2-dimethylpentyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C16H24N2O3 — CID 106140339

IUPACN-(5-amino-2,2-dimethylpentyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCC(C)(CCCN)CNC(=O)C1COc2ccccc2O1
InChIInChI=1S/C16H24N2O3/c1-16(2,8-5-9-17)11-18-15(19)14-10-20-12-6-3-4-7-13(12)21-14/h3-4,6-7,14H,5,8-11,17H2,1-2H3,(H,18,19)
InChIKeyTXTZKUZMXLCCQC-UHFFFAOYSA-N
MW292.38 g/mol
LogP1.71
Rot. Bonds6

About N-(5-amino-2,2-dimethylpentyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-(5-amino-2,2-dimethylpentyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 106140339) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is N-(5-amino-2,2-dimethylpentyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-(5-amino-2,2-dimethylpentyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID106140339
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC NameN-(5-amino-2,2-dimethylpentyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCC(C)(CCCN)CNC(=O)C1COc2ccccc2O1
InChIInChI=1S/C16H24N2O3/c1-16(2,8-5-9-17)11-18-15(19)14-10-20-12-6-3-4-7-13(12)21-14/h3-4,6-7,14H,5,8-11,17H2,1-2H3,(H,18,19)
InChIKeyTXTZKUZMXLCCQC-UHFFFAOYSA-N
XLogP1.71
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(5-bromo-2,2-dimethylpentyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 106145184
N-(3-aminopropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide;hydrochloride
CID 119407559
N-(1-amino-3-methylpentan-3-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 106164126
N-(4-aminobutan-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 62092392
(3S)-N-[(2R)-2-methoxy-2-phenylbutyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 97428582
N-(3-amino-2,2-dimethylpropyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 113295190
N-(4-chloro-2-methylbutyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 114306218
N-(6-hydroxyhexyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 108808787
N-(4-chloro-2,2-dimethylbutyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 114149349
(3S)-N-prop-2-enyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7000193
N-(3-hydroxy-2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 65031834
N-[(2-chlorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2867490

Frequently Asked Questions

What is the IUPAC name of N-(5-amino-2,2-dimethylpentyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-(5-amino-2,2-dimethylpentyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 106140339) is N-(5-amino-2,2-dimethylpentyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-(5-amino-2,2-dimethylpentyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-(5-amino-2,2-dimethylpentyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is CC(C)(CCCN)CNC(=O)C1COc2ccccc2O1.
What is the InChIKey of N-(5-amino-2,2-dimethylpentyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is TXTZKUZMXLCCQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-16(2,8-5-9-17)11-18-15(19)14-10-20-12-6-3-4-7-13(12)21-14/h3-4,6-7,14H,5,8-11,17H2,1-2H3,(H,18,19).
What are the key properties of N-(5-amino-2,2-dimethylpentyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-(5-amino-2,2-dimethylpentyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 292.38 g/mol, XLogP of 1.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-amino-2,2-dimethylpentyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 106140339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).