3-(1,3-benzodioxol-5-ylmethylamino)-N-(2-bromophenyl)propanamide

C17H17BrN2O3 — CID 109022837

IUPAC3-(1,3-benzodioxol-5-ylmethylamino)-N-(2-bromophenyl)propanamide
SMILESO=C(CCNCc1ccc2c(c1)OCO2)Nc1ccccc1Br
InChIInChI=1S/C17H17BrN2O3/c18-13-3-1-2-4-14(13)20-17(21)7-8-19-10-12-5-6-15-16(9-12)23-11-22-15/h1-6,9,19H,7-8,10-11H2,(H,20,21)
InChIKeyCTEGPNQOYKNOHC-UHFFFAOYSA-N
MW377.24 g/mol
LogP3.30
Rot. Bonds6

About 3-(1,3-benzodioxol-5-ylmethylamino)-N-(2-bromophenyl)propanamide

3-(1,3-benzodioxol-5-ylmethylamino)-N-(2-bromophenyl)propanamide (PubChem CID 109022837) has the molecular formula C17H17BrN2O3 and a molecular weight of 377.24 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-ylmethylamino)-N-(2-bromophenyl)propanamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-ylmethylamino)-N-(2-bromophenyl)propanamide
PubChem CID109022837
Molecular FormulaC17H17BrN2O3
Molecular Weight377.24 g/mol
Exact Mass376.04
IUPAC Name3-(1,3-benzodioxol-5-ylmethylamino)-N-(2-bromophenyl)propanamide
SMILESO=C(CCNCc1ccc2c(c1)OCO2)Nc1ccccc1Br
InChIInChI=1S/C17H17BrN2O3/c18-13-3-1-2-4-14(13)20-17(21)7-8-19-10-12-5-6-15-16(9-12)23-11-22-15/h1-6,9,19H,7-8,10-11H2,(H,20,21)
InChIKeyCTEGPNQOYKNOHC-UHFFFAOYSA-N
XLogP3.30
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.24
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(1,3-benzodioxol-5-ylmethylamino)-N-(3,5-dimethylphenyl)propanamide
CID 109022776
3-(1,3-benzodioxol-5-ylmethylamino)-N-quinolin-8-ylpropanamide
CID 109022845
3-(1,3-benzodioxol-5-ylmethylamino)-N-(4-chloro-2-methylphenyl)propanamide
CID 109022797
2-(1,3-benzodioxol-5-ylmethylamino)-N-naphthalen-1-ylacetamide
CID 43816753
3-(1,3-benzodioxol-5-ylmethylamino)-N-[2,6-di(propan-2-yl)phenyl]propanamide
CID 109022844
3-(1,3-benzodioxol-5-ylmethylamino)-N-(2-methoxy-5-methylphenyl)propanamide
CID 109022810
3-(1,3-benzodioxol-5-ylmethylamino)-N-(3-phenylpropyl)propanamide
CID 109022749
3-(1,3-benzodioxol-5-ylmethylamino)-N-(3,4-difluorophenyl)propanamide
CID 109022867
3-(1,3-benzodioxol-5-yl)-N-(2,4-dibromophenyl)propanamide
CID 16574686
N-(1,3-benzodioxol-5-ylmethyl)-3-[(4-fluorophenyl)methylamino]propanamide
CID 109021165
2-(1,3-benzodioxol-5-yl)-N-[2-(ethylaminomethyl)phenyl]acetamide
CID 119439603
N-(1,3-benzodioxol-5-ylmethyl)-3-(pyridin-4-ylmethylamino)propanamide
CID 109022575

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-ylmethylamino)-N-(2-bromophenyl)propanamide?
The IUPAC name of 3-(1,3-benzodioxol-5-ylmethylamino)-N-(2-bromophenyl)propanamide (CID 109022837) is 3-(1,3-benzodioxol-5-ylmethylamino)-N-(2-bromophenyl)propanamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-ylmethylamino)-N-(2-bromophenyl)propanamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-ylmethylamino)-N-(2-bromophenyl)propanamide is O=C(CCNCc1ccc2c(c1)OCO2)Nc1ccccc1Br.
What is the InChIKey of 3-(1,3-benzodioxol-5-ylmethylamino)-N-(2-bromophenyl)propanamide?
The InChIKey is CTEGPNQOYKNOHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O3/c18-13-3-1-2-4-14(13)20-17(21)7-8-19-10-12-5-6-15-16(9-12)23-11-22-15/h1-6,9,19H,7-8,10-11H2,(H,20,21).
What are the key properties of 3-(1,3-benzodioxol-5-ylmethylamino)-N-(2-bromophenyl)propanamide?
3-(1,3-benzodioxol-5-ylmethylamino)-N-(2-bromophenyl)propanamide has a molecular weight of 377.24 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-ylmethylamino)-N-(2-bromophenyl)propanamide is sourced from PubChem (CID 109022837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).