N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3,5-dimethylaniline

C16H16BrNO2 — CID 43393526

IUPACN-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3,5-dimethylaniline
SMILESCc1cc(C)cc(NCc2cc3c(cc2Br)OCO3)c1
InChIInChI=1S/C16H16BrNO2/c1-10-3-11(2)5-13(4-10)18-8-12-6-15-16(7-14(12)17)20-9-19-15/h3-7,18H,8-9H2,1-2H3
InChIKeyLWRGOUWQMQIBAR-UHFFFAOYSA-N
MW334.21 g/mol
LogP4.41
Rot. Bonds3

About N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3,5-dimethylaniline

N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3,5-dimethylaniline (PubChem CID 43393526) has the molecular formula C16H16BrNO2 and a molecular weight of 334.21 g/mol. Its IUPAC name is N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3,5-dimethylaniline.

Molecular Properties

Compound NameN-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3,5-dimethylaniline
PubChem CID43393526
Molecular FormulaC16H16BrNO2
Molecular Weight334.21 g/mol
Exact Mass333.04
IUPAC NameN-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3,5-dimethylaniline
SMILESCc1cc(C)cc(NCc2cc3c(cc2Br)OCO3)c1
InChIInChI=1S/C16H16BrNO2/c1-10-3-11(2)5-13(4-10)18-8-12-6-15-16(7-14(12)17)20-9-19-15/h3-7,18H,8-9H2,1-2H3
InChIKeyLWRGOUWQMQIBAR-UHFFFAOYSA-N
XLogP4.41
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 ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3,5-dimethylaniline?
The IUPAC name of N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3,5-dimethylaniline (CID 43393526) is N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3,5-dimethylaniline.
What is the SMILES notation for N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3,5-dimethylaniline?
The canonical SMILES for N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3,5-dimethylaniline is Cc1cc(C)cc(NCc2cc3c(cc2Br)OCO3)c1.
What is the InChIKey of N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3,5-dimethylaniline?
The InChIKey is LWRGOUWQMQIBAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO2/c1-10-3-11(2)5-13(4-10)18-8-12-6-15-16(7-14(12)17)20-9-19-15/h3-7,18H,8-9H2,1-2H3.
What are the key properties of N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3,5-dimethylaniline?
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3,5-dimethylaniline has a molecular weight of 334.21 g/mol, XLogP of 4.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3,5-dimethylaniline is sourced from PubChem (CID 43393526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).