2-(1,3-benzodioxol-5-yl)ethyl-[(3-bromophenyl)methyl]azanium

C16H17BrNO2+ — CID 2053262

IUPAC2-(1,3-benzodioxol-5-yl)ethyl-[(3-bromophenyl)methyl]azanium
SMILESBrc1cccc(C[NH2+]CCc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C16H16BrNO2/c17-14-3-1-2-13(8-14)10-18-7-6-12-4-5-15-16(9-12)20-11-19-15/h1-5,8-9,18H,6-7,10-11H2/p+1
InChIKeyKFXVVVPGODJCSG-UHFFFAOYSA-O
MW335.22 g/mol
LogP2.48
Rot. Bonds5

About 2-(1,3-benzodioxol-5-yl)ethyl-[(3-bromophenyl)methyl]azanium

2-(1,3-benzodioxol-5-yl)ethyl-[(3-bromophenyl)methyl]azanium (PubChem CID 2053262) has the molecular formula C16H17BrNO2+ and a molecular weight of 335.22 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)ethyl-[(3-bromophenyl)methyl]azanium.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)ethyl-[(3-bromophenyl)methyl]azanium
PubChem CID2053262
Molecular FormulaC16H17BrNO2+
Molecular Weight335.22 g/mol
Exact Mass334.04
IUPAC Name2-(1,3-benzodioxol-5-yl)ethyl-[(3-bromophenyl)methyl]azanium
SMILESBrc1cccc(C[NH2+]CCc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C16H16BrNO2/c17-14-3-1-2-13(8-14)10-18-7-6-12-4-5-15-16(9-12)20-11-19-15/h1-5,8-9,18H,6-7,10-11H2/p+1
InChIKeyKFXVVVPGODJCSG-UHFFFAOYSA-O
XLogP2.48
TPSA35.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.22
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-benzodioxol-5-yl)ethyl-(pyridin-3-ylmethyl)azanium
CID 6997529
2-(1,3-benzodioxol-5-yl)ethyl-[(9-ethylcarbazol-3-yl)methyl]azanium
CID 7026639
2-(1,3-benzodioxol-5-yl)-N-[(3-bromophenyl)methyl]-N-[(4-ethoxyphenyl)methyl]ethanamine
CID 2223068
(3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-2-[(3-bromophenyl)methyl]-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,6-dione
CID 91906010
2-(1,3-benzodioxol-5-ylmethylamino)-1-(3-bromophenyl)ethanol
CID 60734425
5-(2-chloroethyl)-1,3-benzodioxole
CID 15815969
N-[(3-bromophenyl)methyl]-1,3-benzodioxole-5-carboxamide
CID 60739897
5-[2-(1,3-benzodioxol-5-yl)ethyl]-6-[6-[2-(1,3-benzodioxol-5-yl)ethyl]-1,3-benzodioxol-5-yl]-1,3-benzodioxole
CID 172870982
[(3S)-3-(1,3-benzodioxol-5-yl)-3-phenylpropyl]-benzylazanium
CID 7317147
2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-bromophenyl)methyl]amino]-N-tert-butylpropanamide
CID 133146081
2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-bromophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 133196165
1,3-benzodioxol-5-ylmethyl-[(E)-3-phenylprop-2-enyl]azanium
CID 7248452

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)ethyl-[(3-bromophenyl)methyl]azanium?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)ethyl-[(3-bromophenyl)methyl]azanium (CID 2053262) is 2-(1,3-benzodioxol-5-yl)ethyl-[(3-bromophenyl)methyl]azanium.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)ethyl-[(3-bromophenyl)methyl]azanium?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)ethyl-[(3-bromophenyl)methyl]azanium is Brc1cccc(C[NH2+]CCc2ccc3c(c2)OCO3)c1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)ethyl-[(3-bromophenyl)methyl]azanium?
The InChIKey is KFXVVVPGODJCSG-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H16BrNO2/c17-14-3-1-2-13(8-14)10-18-7-6-12-4-5-15-16(9-12)20-11-19-15/h1-5,8-9,18H,6-7,10-11H2/p+1.
What are the key properties of 2-(1,3-benzodioxol-5-yl)ethyl-[(3-bromophenyl)methyl]azanium?
2-(1,3-benzodioxol-5-yl)ethyl-[(3-bromophenyl)methyl]azanium has a molecular weight of 335.22 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)ethyl-[(3-bromophenyl)methyl]azanium is sourced from PubChem (CID 2053262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).