(1S)-N-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N-methyl-1-thiophen-2-ylethanamine

C16H18BrNO2S — CID 27127618

IUPAC(1S)-N-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N-methyl-1-thiophen-2-ylethanamine
SMILESC[C@@H](c1cccs1)N(C)Cc1cc2c(cc1Br)OCCO2
InChIInChI=1S/C16H18BrNO2S/c1-11(16-4-3-7-21-16)18(2)10-12-8-14-15(9-13(12)17)20-6-5-19-14/h3-4,7-9,11H,5-6,10H2,1-2H3/t11-/m0/s1
InChIKeyJYUQJMXGXINOAL-NSHDSACASA-N
MW368.30 g/mol
LogP4.47
Rot. Bonds4

About (1S)-N-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N-methyl-1-thiophen-2-ylethanamine

(1S)-N-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N-methyl-1-thiophen-2-ylethanamine (PubChem CID 27127618) has the molecular formula C16H18BrNO2S and a molecular weight of 368.30 g/mol. Its IUPAC name is (1S)-N-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N-methyl-1-thiophen-2-ylethanamine.

Molecular Properties

Compound Name(1S)-N-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N-methyl-1-thiophen-2-ylethanamine
PubChem CID27127618
Molecular FormulaC16H18BrNO2S
Molecular Weight368.30 g/mol
Exact Mass367.02
IUPAC Name(1S)-N-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N-methyl-1-thiophen-2-ylethanamine
SMILESC[C@@H](c1cccs1)N(C)Cc1cc2c(cc1Br)OCCO2
InChIInChI=1S/C16H18BrNO2S/c1-11(16-4-3-7-21-16)18(2)10-12-8-14-15(9-13(12)17)20-6-5-19-14/h3-4,7-9,11H,5-6,10H2,1-2H3/t11-/m0/s1
InChIKeyJYUQJMXGXINOAL-NSHDSACASA-N
XLogP4.47
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.30
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S)-N-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N-methyl-1-thiophen-2-ylethanamine 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-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(2-methoxyphenyl)-N-methylethanamine
CID 46482680
N-[[2-(aminomethyl)phenyl]methyl]-N-methyl-1-thiophen-2-ylethanamine
CID 54980749
4-amino-2-[[methyl(1-thiophen-2-ylethyl)amino]methyl]phenol
CID 54980602
3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-methyl-1-(1-thiophen-2-ylethyl)urea
CID 51074800
2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2-thiophen-2-ylethyl)acetamide
CID 55387581
3-methoxy-4-[[methyl(1-thiophen-2-ylethyl)amino]methyl]aniline
CID 107208320
2-[[methyl(1-thiophen-2-ylethyl)amino]methyl]benzoic acid
CID 56828599
N-[[5-methyl-4-[[methyl(1-thiophen-2-ylethyl)amino]methyl]furan-2-yl]methyl]cyclopropanamine
CID 62430120
N-[[5-(aminomethyl)furan-2-yl]methyl]-N-methyl-1-thiophen-2-ylethanamine
CID 62431529
1-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[(2R)-2-(dimethylamino)-2-thiophen-2-ylethyl]urea
CID 51945229
2-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[1-(2-methoxyphenyl)ethyl]-N-methylacetamide
CID 55588283
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2-thiophen-2-ylethanamine
CID 43392051

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N-methyl-1-thiophen-2-ylethanamine?
The IUPAC name of (1S)-N-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N-methyl-1-thiophen-2-ylethanamine (CID 27127618) is (1S)-N-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N-methyl-1-thiophen-2-ylethanamine.
What is the SMILES notation for (1S)-N-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N-methyl-1-thiophen-2-ylethanamine?
The canonical SMILES for (1S)-N-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N-methyl-1-thiophen-2-ylethanamine is C[C@@H](c1cccs1)N(C)Cc1cc2c(cc1Br)OCCO2.
What is the InChIKey of (1S)-N-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N-methyl-1-thiophen-2-ylethanamine?
The InChIKey is JYUQJMXGXINOAL-NSHDSACASA-N. The full InChI is InChI=1S/C16H18BrNO2S/c1-11(16-4-3-7-21-16)18(2)10-12-8-14-15(9-13(12)17)20-6-5-19-14/h3-4,7-9,11H,5-6,10H2,1-2H3/t11-/m0/s1.
What are the key properties of (1S)-N-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N-methyl-1-thiophen-2-ylethanamine?
(1S)-N-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N-methyl-1-thiophen-2-ylethanamine has a molecular weight of 368.30 g/mol, XLogP of 4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N-methyl-1-thiophen-2-ylethanamine is sourced from PubChem (CID 27127618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).