2-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-N-propylpropanamide

C14H19BrN2O3 — CID 43221795

IUPAC2-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-N-propylpropanamide
SMILESCCCNC(=O)C(C)NCc1cc(Br)c2c(c1)OCO2
InChIInChI=1S/C14H19BrN2O3/c1-3-4-16-14(18)9(2)17-7-10-5-11(15)13-12(6-10)19-8-20-13/h5-6,9,17H,3-4,7-8H2,1-2H3,(H,16,18)
InChIKeyXUNBBENRPGHEBK-UHFFFAOYSA-N
MW343.22 g/mol
LogP2.18
Rot. Bonds6

About 2-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-N-propylpropanamide

2-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-N-propylpropanamide (PubChem CID 43221795) has the molecular formula C14H19BrN2O3 and a molecular weight of 343.22 g/mol. Its IUPAC name is 2-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-N-propylpropanamide.

Molecular Properties

Compound Name2-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-N-propylpropanamide
PubChem CID43221795
Molecular FormulaC14H19BrN2O3
Molecular Weight343.22 g/mol
Exact Mass342.06
IUPAC Name2-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-N-propylpropanamide
SMILESCCCNC(=O)C(C)NCc1cc(Br)c2c(c1)OCO2
InChIInChI=1S/C14H19BrN2O3/c1-3-4-16-14(18)9(2)17-7-10-5-11(15)13-12(6-10)19-8-20-13/h5-6,9,17H,3-4,7-8H2,1-2H3,(H,16,18)
InChIKeyXUNBBENRPGHEBK-UHFFFAOYSA-N
XLogP2.18
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-N-propylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-methylpentan-2-amine
CID 54949952
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]hexan-3-amine
CID 55033069
2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propanoic acid
CID 54959722
methyl (2S)-2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propanoate
CID 43723662
2-[(3-bromo-4-fluorophenyl)methylamino]-N-propylpropanamide
CID 43221804
2-N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-N,1-N,3-trimethylbutane-1,2-diamine
CID 61476848
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(5-methylfuran-2-yl)ethanamine
CID 43222055
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]hex-1-yn-3-amine
CID 106225900
(2S)-3-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-2-methylpropan-1-ol
CID 124513007
N-propyl-2-[(3,4,5-trifluorophenyl)methylamino]propanamide
CID 63050518
(1S)-N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(4-fluorophenyl)ethanamine
CID 30614726
4-bromo-6-ethyl-1,3-benzodioxole
CID 130065754

Frequently Asked Questions

What is the IUPAC name of 2-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-N-propylpropanamide?
The IUPAC name of 2-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-N-propylpropanamide (CID 43221795) is 2-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-N-propylpropanamide.
What is the SMILES notation for 2-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-N-propylpropanamide?
The canonical SMILES for 2-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-N-propylpropanamide is CCCNC(=O)C(C)NCc1cc(Br)c2c(c1)OCO2.
What is the InChIKey of 2-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-N-propylpropanamide?
The InChIKey is XUNBBENRPGHEBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O3/c1-3-4-16-14(18)9(2)17-7-10-5-11(15)13-12(6-10)19-8-20-13/h5-6,9,17H,3-4,7-8H2,1-2H3,(H,16,18).
What are the key properties of 2-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-N-propylpropanamide?
2-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-N-propylpropanamide has a molecular weight of 343.22 g/mol, XLogP of 2.18, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-N-propylpropanamide is sourced from PubChem (CID 43221795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).