N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-methyl-2-thiophen-2-ylpropan-1-amine

C16H18BrNO2S — CID 78963169

IUPACN-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-methyl-2-thiophen-2-ylpropan-1-amine
SMILESCC(C)(CNCc1cc(Br)c2c(c1)OCO2)c1cccs1
InChIInChI=1S/C16H18BrNO2S/c1-16(2,14-4-3-5-21-14)9-18-8-11-6-12(17)15-13(7-11)19-10-20-15/h3-7,18H,8-10H2,1-2H3
InChIKeyANAOAGXKKZOVLA-UHFFFAOYSA-N
MW368.30 g/mol
LogP4.31
Rot. Bonds5

About N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-methyl-2-thiophen-2-ylpropan-1-amine

N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-methyl-2-thiophen-2-ylpropan-1-amine (PubChem CID 78963169) has the molecular formula C16H18BrNO2S and a molecular weight of 368.30 g/mol. Its IUPAC name is N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-methyl-2-thiophen-2-ylpropan-1-amine.

Molecular Properties

Compound NameN-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-methyl-2-thiophen-2-ylpropan-1-amine
PubChem CID78963169
Molecular FormulaC16H18BrNO2S
Molecular Weight368.30 g/mol
Exact Mass367.02
IUPAC NameN-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-methyl-2-thiophen-2-ylpropan-1-amine
SMILESCC(C)(CNCc1cc(Br)c2c(c1)OCO2)c1cccs1
InChIInChI=1S/C16H18BrNO2S/c1-16(2,14-4-3-5-21-14)9-18-8-11-6-12(17)15-13(7-11)19-10-20-15/h3-7,18H,8-10H2,1-2H3
InChIKeyANAOAGXKKZOVLA-UHFFFAOYSA-N
XLogP4.31
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.30
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-methyl-2-thiophen-2-ylpropan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-methyl-2-thiophen-2-ylpropan-1-amine
CID 78963193
1-(7-bromo-1,3-benzodioxol-5-yl)-N-(1,3-thiazol-5-ylmethyl)methanamine
CID 115732168
N-[(3,5-dimethoxyphenyl)methyl]-2-methyl-2-thiophen-2-ylpropan-1-amine
CID 78963161
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-methylaniline
CID 43326606
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2-methoxyphenyl)methanamine
CID 30612118
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2,3-dimethylbutan-1-amine
CID 64570670
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
CID 55378485
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-methoxyethanamine
CID 43087464
2-methyl-N-[(5-methylthiophen-2-yl)methyl]-2-thiophen-2-ylpropan-1-amine
CID 78963375
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-methoxypropan-1-amine
CID 43087480
1-(7-bromo-1,3-benzodioxol-5-yl)-N-methoxymethanamine
CID 78917104
(2S)-3-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-2-methylpropan-1-ol
CID 124513007

Frequently Asked Questions

What is the IUPAC name of N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-methyl-2-thiophen-2-ylpropan-1-amine?
The IUPAC name of N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-methyl-2-thiophen-2-ylpropan-1-amine (CID 78963169) is N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-methyl-2-thiophen-2-ylpropan-1-amine.
What is the SMILES notation for N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-methyl-2-thiophen-2-ylpropan-1-amine?
The canonical SMILES for N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-methyl-2-thiophen-2-ylpropan-1-amine is CC(C)(CNCc1cc(Br)c2c(c1)OCO2)c1cccs1.
What is the InChIKey of N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-methyl-2-thiophen-2-ylpropan-1-amine?
The InChIKey is ANAOAGXKKZOVLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO2S/c1-16(2,14-4-3-5-21-14)9-18-8-11-6-12(17)15-13(7-11)19-10-20-15/h3-7,18H,8-10H2,1-2H3.
What are the key properties of N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-methyl-2-thiophen-2-ylpropan-1-amine?
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-methyl-2-thiophen-2-ylpropan-1-amine has a molecular weight of 368.30 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-methyl-2-thiophen-2-ylpropan-1-amine is sourced from PubChem (CID 78963169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).