N-(2-bromo-4,4-dimethylpentyl)-1,3-benzodioxole-5-carboxamide

C15H20BrNO3 — CID 107156512

IUPACN-(2-bromo-4,4-dimethylpentyl)-1,3-benzodioxole-5-carboxamide
SMILESCC(C)(C)CC(Br)CNC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H20BrNO3/c1-15(2,3)7-11(16)8-17-14(18)10-4-5-12-13(6-10)20-9-19-12/h4-6,11H,7-9H2,1-3H3,(H,17,18)
InChIKeyVMRCMSAXELTADR-UHFFFAOYSA-N
MW342.23 g/mol
LogP3.34
Rot. Bonds4

About N-(2-bromo-4,4-dimethylpentyl)-1,3-benzodioxole-5-carboxamide

N-(2-bromo-4,4-dimethylpentyl)-1,3-benzodioxole-5-carboxamide (PubChem CID 107156512) has the molecular formula C15H20BrNO3 and a molecular weight of 342.23 g/mol. Its IUPAC name is N-(2-bromo-4,4-dimethylpentyl)-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-(2-bromo-4,4-dimethylpentyl)-1,3-benzodioxole-5-carboxamide
PubChem CID107156512
Molecular FormulaC15H20BrNO3
Molecular Weight342.23 g/mol
Exact Mass341.06
IUPAC NameN-(2-bromo-4,4-dimethylpentyl)-1,3-benzodioxole-5-carboxamide
SMILESCC(C)(C)CC(Br)CNC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H20BrNO3/c1-15(2,3)7-11(16)8-17-14(18)10-4-5-12-13(6-10)20-9-19-12/h4-6,11H,7-9H2,1-3H3,(H,17,18)
InChIKeyVMRCMSAXELTADR-UHFFFAOYSA-N
XLogP3.34
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.23
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-bromo-3-methoxypropyl)-1,3-benzodioxole-5-carboxamide
CID 114309908
2-[(1,3-benzodioxole-5-carbonylamino)methyl]-3-methylbutanoic acid
CID 65220302
N-(2-bromo-4,4-dimethylpentyl)-3,4-dihydroxybenzamide
CID 107729126
2-[(1,3-benzodioxole-5-carbonylamino)methyl]butanoic acid
CID 65217974
N-(2-hydroxy-4-methylpentyl)-1,3-benzodioxole-5-carboxamide
CID 103771408
N-[(2R)-2-(ethylamino)propyl]-1,3-benzodioxole-5-carboxamide
CID 120651877
N-(2-bromo-4,4-dimethylpentyl)-4-chloro-3-fluorobenzamide
CID 114025307
N-(4-bromopentyl)-1,3-benzodioxole-5-carboxamide
CID 114147566
3-(1,3-benzodioxole-5-carbonylamino)-2-hydroxy-2-methylpropanoic acid
CID 66172397
3-[(1,3-benzodioxole-5-carbonylamino)methyl]pentanoic acid
CID 81064781
methyl 2-(1,3-benzodioxole-5-carbonylamino)acetate;hydrochloride
CID 139769422
N-[2-[1,3-benzodioxole-5-carbonyl(methyl)amino]-2-methylpropyl]-1,3-benzodioxole-5-carboxamide
CID 166180875

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4,4-dimethylpentyl)-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-(2-bromo-4,4-dimethylpentyl)-1,3-benzodioxole-5-carboxamide (CID 107156512) is N-(2-bromo-4,4-dimethylpentyl)-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-(2-bromo-4,4-dimethylpentyl)-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-(2-bromo-4,4-dimethylpentyl)-1,3-benzodioxole-5-carboxamide is CC(C)(C)CC(Br)CNC(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of N-(2-bromo-4,4-dimethylpentyl)-1,3-benzodioxole-5-carboxamide?
The InChIKey is VMRCMSAXELTADR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO3/c1-15(2,3)7-11(16)8-17-14(18)10-4-5-12-13(6-10)20-9-19-12/h4-6,11H,7-9H2,1-3H3,(H,17,18).
What are the key properties of N-(2-bromo-4,4-dimethylpentyl)-1,3-benzodioxole-5-carboxamide?
N-(2-bromo-4,4-dimethylpentyl)-1,3-benzodioxole-5-carboxamide has a molecular weight of 342.23 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4,4-dimethylpentyl)-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 107156512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).