N-benzyl-1-(7-bromo-1,3-benzodioxol-5-yl)ethane-1,2-diamine

C16H17BrN2O2 — CID 65385061

IUPACN-benzyl-1-(7-bromo-1,3-benzodioxol-5-yl)ethane-1,2-diamine
SMILESNCC(NCc1ccccc1)c1cc(Br)c2c(c1)OCO2
InChIInChI=1S/C16H17BrN2O2/c17-13-6-12(7-15-16(13)21-10-20-15)14(8-18)19-9-11-4-2-1-3-5-11/h1-7,14,19H,8-10,18H2
InChIKeyBKMIWIFKQQNCSS-UHFFFAOYSA-N
MW349.23 g/mol
LogP2.97
Rot. Bonds5

About N-benzyl-1-(7-bromo-1,3-benzodioxol-5-yl)ethane-1,2-diamine

N-benzyl-1-(7-bromo-1,3-benzodioxol-5-yl)ethane-1,2-diamine (PubChem CID 65385061) has the molecular formula C16H17BrN2O2 and a molecular weight of 349.23 g/mol. Its IUPAC name is N-benzyl-1-(7-bromo-1,3-benzodioxol-5-yl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-benzyl-1-(7-bromo-1,3-benzodioxol-5-yl)ethane-1,2-diamine
PubChem CID65385061
Molecular FormulaC16H17BrN2O2
Molecular Weight349.23 g/mol
Exact Mass348.05
IUPAC NameN-benzyl-1-(7-bromo-1,3-benzodioxol-5-yl)ethane-1,2-diamine
SMILESNCC(NCc1ccccc1)c1cc(Br)c2c(c1)OCO2
InChIInChI=1S/C16H17BrN2O2/c17-13-6-12(7-15-16(13)21-10-20-15)14(8-18)19-9-11-4-2-1-3-5-11/h1-7,14,19H,8-10,18H2
InChIKeyBKMIWIFKQQNCSS-UHFFFAOYSA-N
XLogP2.97
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.23
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,3-benzodioxol-5-yl)-N-benzylethane-1,2-diamine
CID 65383583
2-amino-1-(7-bromo-1,3-benzodioxol-5-yl)-3-phenylpropan-1-ol
CID 62722937
3-[[2-amino-1-(7-bromo-1,3-benzodioxol-5-yl)ethyl]amino]butan-1-ol
CID 83176800
N-benzyl-1-(3,5-dichlorophenyl)ethane-1,2-diamine
CID 65383375
2-(2-bromoanilino)-2-(7-bromo-1,3-benzodioxol-5-yl)ethanol
CID 61048853
1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2,2-difluoroethyl)ethane-1,2-diamine
CID 115406223
1-(7-bromo-1,3-benzodioxol-5-yl)-N-(3-methylcyclopentyl)ethane-1,2-diamine
CID 114544588
1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(cyclopropylmethyl)ethane-1,2-diamine
CID 65385023
2-[[2-amino-1-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethyl]amino]ethanol
CID 65382339
2-(7-bromo-1,3-benzodioxol-5-yl)-2-(2-methylpropylamino)ethanol
CID 61056570
N-benzyl-1-(4-ethylphenyl)ethane-1,2-diamine
CID 60709706
(1S)-N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanamine
CID 30613755

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-(7-bromo-1,3-benzodioxol-5-yl)ethane-1,2-diamine?
The IUPAC name of N-benzyl-1-(7-bromo-1,3-benzodioxol-5-yl)ethane-1,2-diamine (CID 65385061) is N-benzyl-1-(7-bromo-1,3-benzodioxol-5-yl)ethane-1,2-diamine.
What is the SMILES notation for N-benzyl-1-(7-bromo-1,3-benzodioxol-5-yl)ethane-1,2-diamine?
The canonical SMILES for N-benzyl-1-(7-bromo-1,3-benzodioxol-5-yl)ethane-1,2-diamine is NCC(NCc1ccccc1)c1cc(Br)c2c(c1)OCO2.
What is the InChIKey of N-benzyl-1-(7-bromo-1,3-benzodioxol-5-yl)ethane-1,2-diamine?
The InChIKey is BKMIWIFKQQNCSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O2/c17-13-6-12(7-15-16(13)21-10-20-15)14(8-18)19-9-11-4-2-1-3-5-11/h1-7,14,19H,8-10,18H2.
What are the key properties of N-benzyl-1-(7-bromo-1,3-benzodioxol-5-yl)ethane-1,2-diamine?
N-benzyl-1-(7-bromo-1,3-benzodioxol-5-yl)ethane-1,2-diamine has a molecular weight of 349.23 g/mol, XLogP of 2.97, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-(7-bromo-1,3-benzodioxol-5-yl)ethane-1,2-diamine is sourced from PubChem (CID 65385061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).