N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-bromo-5-methylaniline

C16H16BrNO2 — CID 107582600

IUPACN-[1-(1,3-benzodioxol-5-yl)ethyl]-3-bromo-5-methylaniline
SMILESCc1cc(Br)cc(NC(C)c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C16H16BrNO2/c1-10-5-13(17)8-14(6-10)18-11(2)12-3-4-15-16(7-12)20-9-19-15/h3-8,11,18H,9H2,1-2H3
InChIKeyQNKMUXXOEGEUEI-UHFFFAOYSA-N
MW334.21 g/mol
LogP4.66
Rot. Bonds3

About N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-bromo-5-methylaniline

N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-bromo-5-methylaniline (PubChem CID 107582600) has the molecular formula C16H16BrNO2 and a molecular weight of 334.21 g/mol. Its IUPAC name is N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-bromo-5-methylaniline.

Molecular Properties

Compound NameN-[1-(1,3-benzodioxol-5-yl)ethyl]-3-bromo-5-methylaniline
PubChem CID107582600
Molecular FormulaC16H16BrNO2
Molecular Weight334.21 g/mol
Exact Mass333.04
IUPAC NameN-[1-(1,3-benzodioxol-5-yl)ethyl]-3-bromo-5-methylaniline
SMILESCc1cc(Br)cc(NC(C)c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C16H16BrNO2/c1-10-5-13(17)8-14(6-10)18-11(2)12-3-4-15-16(7-12)20-9-19-15/h3-8,11,18H,9H2,1-2H3
InChIKeyQNKMUXXOEGEUEI-UHFFFAOYSA-N
XLogP4.66
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.21
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-methylaniline
CID 43196497
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-bromo-4-methylaniline
CID 63464566
N-[1-(1,3-benzodioxol-5-yl)ethyl]aniline
CID 42841562
N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-fluoroaniline
CID 43194656
3-bromo-N-[1-(4-tert-butylphenyl)ethyl]-5-methylaniline
CID 107582349
4-bromo-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]aniline
CID 43194557
N-[1-(1,3-benzodioxol-5-yl)ethyl]thiophen-3-amine
CID 66350380
N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-methylsulfanylaniline
CID 43192277
3-bromo-N-[1-(4-fluorophenyl)ethyl]-5-methylaniline
CID 107582345
N-[1-(1,3-benzodioxol-5-yl)ethyl]-5-bromo-2-fluoroaniline
CID 43555373
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-fluoroaniline
CID 43194239
N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-1,3-dihydro-2-benzofuran-5-amine
CID 99776834

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-bromo-5-methylaniline?
The IUPAC name of N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-bromo-5-methylaniline (CID 107582600) is N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-bromo-5-methylaniline.
What is the SMILES notation for N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-bromo-5-methylaniline?
The canonical SMILES for N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-bromo-5-methylaniline is Cc1cc(Br)cc(NC(C)c2ccc3c(c2)OCO3)c1.
What is the InChIKey of N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-bromo-5-methylaniline?
The InChIKey is QNKMUXXOEGEUEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO2/c1-10-5-13(17)8-14(6-10)18-11(2)12-3-4-15-16(7-12)20-9-19-15/h3-8,11,18H,9H2,1-2H3.
What are the key properties of N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-bromo-5-methylaniline?
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-bromo-5-methylaniline has a molecular weight of 334.21 g/mol, XLogP of 4.66, 3 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]-3-bromo-5-methylaniline is sourced from PubChem (CID 107582600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).