(1S)-N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-(4-methylphenyl)ethanamine

C17H18BrNO2 — CID 81347851

IUPAC(1S)-N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-(4-methylphenyl)ethanamine
SMILESCc1ccc([C@H](C)NCc2cc3c(cc2Br)OCO3)cc1
InChIInChI=1S/C17H18BrNO2/c1-11-3-5-13(6-4-11)12(2)19-9-14-7-16-17(8-15(14)18)21-10-20-16/h3-8,12,19H,9-10H2,1-2H3/t12-/m0/s1
InChIKeyUWRDWAUIRYRQDZ-LBPRGKRZSA-N
MW348.24 g/mol
LogP4.34
Rot. Bonds4

About (1S)-N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-(4-methylphenyl)ethanamine

(1S)-N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-(4-methylphenyl)ethanamine (PubChem CID 81347851) has the molecular formula C17H18BrNO2 and a molecular weight of 348.24 g/mol. Its IUPAC name is (1S)-N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-(4-methylphenyl)ethanamine.

Molecular Properties

Compound Name(1S)-N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-(4-methylphenyl)ethanamine
PubChem CID81347851
Molecular FormulaC17H18BrNO2
Molecular Weight348.24 g/mol
Exact Mass347.05
IUPAC Name(1S)-N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-(4-methylphenyl)ethanamine
SMILESCc1ccc([C@H](C)NCc2cc3c(cc2Br)OCO3)cc1
InChIInChI=1S/C17H18BrNO2/c1-11-3-5-13(6-4-11)12(2)19-9-14-7-16-17(8-15(14)18)21-10-20-16/h3-8,12,19H,9-10H2,1-2H3/t12-/m0/s1
InChIKeyUWRDWAUIRYRQDZ-LBPRGKRZSA-N
XLogP4.34
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.24
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S)-N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-(4-methylphenyl)ethanamine 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

(1R)-N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-phenylethanamine
CID 26682357
(1R)-N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-(3-methylphenyl)ethanamine
CID 81369208
(1S)-N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2-methylphenyl)ethanamine
CID 30615838
(1R)-N-(1,3-benzodioxol-4-ylmethyl)-1-(4-methylphenyl)ethanamine
CID 81349856
(1R)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-(4-methylphenyl)ethanamine
CID 81348346
(1S)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-(4-methylphenyl)ethanamine
CID 81347629
2-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]propan-1-ol
CID 43499428
(1R)-N-[(2-bromo-5-methoxyphenyl)methyl]-1-(4-methylphenyl)ethanamine
CID 81355551
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-bromophenyl)ethanamine
CID 43181438
3-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-2-methylbutan-1-ol
CID 115644584
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3,5-dimethylaniline
CID 43393526
6-[[[(1S)-1-(4-chlorophenyl)ethyl]amino]methyl]-1,3-benzodioxol-5-ol
CID 81349985

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-(4-methylphenyl)ethanamine?
The IUPAC name of (1S)-N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-(4-methylphenyl)ethanamine (CID 81347851) is (1S)-N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-(4-methylphenyl)ethanamine.
What is the SMILES notation for (1S)-N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-(4-methylphenyl)ethanamine?
The canonical SMILES for (1S)-N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-(4-methylphenyl)ethanamine is Cc1ccc([C@H](C)NCc2cc3c(cc2Br)OCO3)cc1.
What is the InChIKey of (1S)-N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-(4-methylphenyl)ethanamine?
The InChIKey is UWRDWAUIRYRQDZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H18BrNO2/c1-11-3-5-13(6-4-11)12(2)19-9-14-7-16-17(8-15(14)18)21-10-20-16/h3-8,12,19H,9-10H2,1-2H3/t12-/m0/s1.
What are the key properties of (1S)-N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-(4-methylphenyl)ethanamine?
(1S)-N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-(4-methylphenyl)ethanamine has a molecular weight of 348.24 g/mol, XLogP of 4.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-(4-methylphenyl)ethanamine is sourced from PubChem (CID 81347851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).