N-[4-bromo-2-(methylaminomethyl)phenyl]-N-methylthiolan-3-amine

C13H19BrN2S — CID 114061750

IUPACN-[4-bromo-2-(methylaminomethyl)phenyl]-N-methylthiolan-3-amine
SMILESCNCc1cc(Br)ccc1N(C)C1CCSC1
InChIInChI=1S/C13H19BrN2S/c1-15-8-10-7-11(14)3-4-13(10)16(2)12-5-6-17-9-12/h3-4,7,12,15H,5-6,8-9H2,1-2H3
InChIKeyZTAJPAXFMWIYPU-UHFFFAOYSA-N
MW315.28 g/mol
LogP3.11
Rot. Bonds4

About N-[4-bromo-2-(methylaminomethyl)phenyl]-N-methylthiolan-3-amine

N-[4-bromo-2-(methylaminomethyl)phenyl]-N-methylthiolan-3-amine (PubChem CID 114061750) has the molecular formula C13H19BrN2S and a molecular weight of 315.28 g/mol. Its IUPAC name is N-[4-bromo-2-(methylaminomethyl)phenyl]-N-methylthiolan-3-amine.

Molecular Properties

Compound NameN-[4-bromo-2-(methylaminomethyl)phenyl]-N-methylthiolan-3-amine
PubChem CID114061750
Molecular FormulaC13H19BrN2S
Molecular Weight315.28 g/mol
Exact Mass314.05
IUPAC NameN-[4-bromo-2-(methylaminomethyl)phenyl]-N-methylthiolan-3-amine
SMILESCNCc1cc(Br)ccc1N(C)C1CCSC1
InChIInChI=1S/C13H19BrN2S/c1-15-8-10-7-11(14)3-4-13(10)16(2)12-5-6-17-9-12/h3-4,7,12,15H,5-6,8-9H2,1-2H3
InChIKeyZTAJPAXFMWIYPU-UHFFFAOYSA-N
XLogP3.11
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.28
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-2-N-methyl-2-N-(thiolan-3-yl)benzene-1,2-diamine
CID 65343311
N-methyl-N-[[2-(methylaminomethyl)phenyl]methyl]thiolan-3-amine
CID 62421861
4-bromo-N-cyclobutyl-2-[(cyclopropylamino)methyl]-N-methylaniline
CID 114061823
N-[4-fluoro-2-[(2-methoxyethylamino)methyl]phenyl]-N-methylthiolan-3-amine
CID 63058598
N-[2-(chloromethyl)-4-fluorophenyl]-N-methylthiolan-3-amine
CID 43313555
N-methyl-N-[[5-methyl-4-(methylaminomethyl)furan-2-yl]methyl]thiolan-3-amine
CID 55074646
N-methyl-N-[2-[(propan-2-ylamino)methyl]phenyl]thiolan-3-amine
CID 43296917
N-[2-(2-aminoethyl)-4-methylphenyl]-N-methylthiolan-3-amine
CID 114055297
N-methyl-2-(methylaminomethyl)-N-(thiolan-3-yl)pyridin-4-amine
CID 62279218
4-bromo-N'-hydroxy-2-[methyl(thiolan-3-yl)amino]benzenecarboximidamide
CID 114903894
N-methyl-4-(methylaminomethyl)-N-(thiolan-3-yl)isoquinolin-1-amine
CID 106775168
N-methyl-6-(methylaminomethyl)-N-(thiolan-3-yl)pyridazin-3-amine
CID 62280602

Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-2-(methylaminomethyl)phenyl]-N-methylthiolan-3-amine?
The IUPAC name of N-[4-bromo-2-(methylaminomethyl)phenyl]-N-methylthiolan-3-amine (CID 114061750) is N-[4-bromo-2-(methylaminomethyl)phenyl]-N-methylthiolan-3-amine.
What is the SMILES notation for N-[4-bromo-2-(methylaminomethyl)phenyl]-N-methylthiolan-3-amine?
The canonical SMILES for N-[4-bromo-2-(methylaminomethyl)phenyl]-N-methylthiolan-3-amine is CNCc1cc(Br)ccc1N(C)C1CCSC1.
What is the InChIKey of N-[4-bromo-2-(methylaminomethyl)phenyl]-N-methylthiolan-3-amine?
The InChIKey is ZTAJPAXFMWIYPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2S/c1-15-8-10-7-11(14)3-4-13(10)16(2)12-5-6-17-9-12/h3-4,7,12,15H,5-6,8-9H2,1-2H3.
What are the key properties of N-[4-bromo-2-(methylaminomethyl)phenyl]-N-methylthiolan-3-amine?
N-[4-bromo-2-(methylaminomethyl)phenyl]-N-methylthiolan-3-amine has a molecular weight of 315.28 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-2-(methylaminomethyl)phenyl]-N-methylthiolan-3-amine is sourced from PubChem (CID 114061750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).