N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-bromobutanamide

C13H16BrNO3 — CID 62855008

IUPACN-[1-(1,3-benzodioxol-5-yl)ethyl]-2-bromobutanamide
SMILESCCC(Br)C(=O)NC(C)c1ccc2c(c1)OCO2
InChIInChI=1S/C13H16BrNO3/c1-3-10(14)13(16)15-8(2)9-4-5-11-12(6-9)18-7-17-11/h4-6,8,10H,3,7H2,1-2H3,(H,15,16)
InChIKeyPMHBSOLQVCRKSS-UHFFFAOYSA-N
MW314.18 g/mol
LogP2.77
Rot. Bonds4

About N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-bromobutanamide

N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-bromobutanamide (PubChem CID 62855008) has the molecular formula C13H16BrNO3 and a molecular weight of 314.18 g/mol. Its IUPAC name is N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-bromobutanamide.

Molecular Properties

Compound NameN-[1-(1,3-benzodioxol-5-yl)ethyl]-2-bromobutanamide
PubChem CID62855008
Molecular FormulaC13H16BrNO3
Molecular Weight314.18 g/mol
Exact Mass313.03
IUPAC NameN-[1-(1,3-benzodioxol-5-yl)ethyl]-2-bromobutanamide
SMILESCCC(Br)C(=O)NC(C)c1ccc2c(c1)OCO2
InChIInChI=1S/C13H16BrNO3/c1-3-10(14)13(16)15-8(2)9-4-5-11-12(6-9)18-7-17-11/h4-6,8,10H,3,7H2,1-2H3,(H,15,16)
InChIKeyPMHBSOLQVCRKSS-UHFFFAOYSA-N
XLogP2.77
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 52.77
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

(2S,3S)-2-amino-N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-methylpentanamide
CID 61178175
(2R)-2-amino-N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]propanamide
CID 93043833
(2S)-2-amino-N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-methylbutanamide
CID 61178173
(2R)-2-amino-N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-3-hydroxypropanamide
CID 129077537
(2R)-2-amino-N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-methylpentanamide
CID 104902772
(2S)-2-amino-N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-methylpentanamide;hydrochloride
CID 119699886
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-chloroacetamide
CID 3554698
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-phenylpentanamide
CID 18133869
N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-methoxyacetamide
CID 35079410
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(propylamino)acetamide
CID 60648461
(2S)-2-amino-N-[1-(1,3-benzodioxol-5-yl)ethyl]-3,3-dimethylbutanamide;hydrochloride
CID 119699866
(2S)-2-amino-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]butanamide;hydrochloride
CID 119270832

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-bromobutanamide?
The IUPAC name of N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-bromobutanamide (CID 62855008) is N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-bromobutanamide.
What is the SMILES notation for N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-bromobutanamide?
The canonical SMILES for N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-bromobutanamide is CCC(Br)C(=O)NC(C)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-bromobutanamide?
The InChIKey is PMHBSOLQVCRKSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO3/c1-3-10(14)13(16)15-8(2)9-4-5-11-12(6-9)18-7-17-11/h4-6,8,10H,3,7H2,1-2H3,(H,15,16).
What are the key properties of N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-bromobutanamide?
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-bromobutanamide has a molecular weight of 314.18 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-bromobutanamide is sourced from PubChem (CID 62855008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).