N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-methylaniline

C15H14BrNO2 — CID 43326606

IUPACN-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-methylaniline
SMILESCc1cccc(NCc2cc(Br)c3c(c2)OCO3)c1
InChIInChI=1S/C15H14BrNO2/c1-10-3-2-4-12(5-10)17-8-11-6-13(16)15-14(7-11)18-9-19-15/h2-7,17H,8-9H2,1H3
InChIKeyBFIAJXRHJYWCGE-UHFFFAOYSA-N
MW320.19 g/mol
LogP4.10
Rot. Bonds3

About N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-methylaniline

N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-methylaniline (PubChem CID 43326606) has the molecular formula C15H14BrNO2 and a molecular weight of 320.19 g/mol. Its IUPAC name is N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-methylaniline.

Molecular Properties

Compound NameN-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-methylaniline
PubChem CID43326606
Molecular FormulaC15H14BrNO2
Molecular Weight320.19 g/mol
Exact Mass319.02
IUPAC NameN-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-methylaniline
SMILESCc1cccc(NCc2cc(Br)c3c(c2)OCO3)c1
InChIInChI=1S/C15H14BrNO2/c1-10-3-2-4-12(5-10)17-8-11-6-13(16)15-14(7-11)18-9-19-15/h2-7,17H,8-9H2,1H3
InChIKeyBFIAJXRHJYWCGE-UHFFFAOYSA-N
XLogP4.10
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.19
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(3-methylphenyl)guanidine
CID 111082325
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-4-chloro-3-fluoroaniline
CID 43721491
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2,3-dihydro-1-benzofuran-5-amine
CID 43732713
2-[4-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]phenyl]acetonitrile
CID 43722243
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2,3-dichloroaniline
CID 43326664
5-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-1-methylpyridin-2-one
CID 60932086
2,6-dibromo-4-[(3-methylanilino)methyl]phenol
CID 103619387
4-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-2,5-dimethylphenol
CID 106953819
N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2,5-dimethylaniline
CID 43143929
1-(7-bromo-1,3-benzodioxol-5-yl)-N-methoxymethanamine
CID 78917104
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-4-methoxy-2-methylaniline
CID 62865767
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-ethoxyaniline
CID 43143807

Frequently Asked Questions

What is the IUPAC name of N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-methylaniline?
The IUPAC name of N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-methylaniline (CID 43326606) is N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-methylaniline.
What is the SMILES notation for N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-methylaniline?
The canonical SMILES for N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-methylaniline is Cc1cccc(NCc2cc(Br)c3c(c2)OCO3)c1.
What is the InChIKey of N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-methylaniline?
The InChIKey is BFIAJXRHJYWCGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO2/c1-10-3-2-4-12(5-10)17-8-11-6-13(16)15-14(7-11)18-9-19-15/h2-7,17H,8-9H2,1H3.
What are the key properties of N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-methylaniline?
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-methylaniline has a molecular weight of 320.19 g/mol, XLogP of 4.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-methylaniline is sourced from PubChem (CID 43326606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).