1-(2-bromophenyl)-N-[(2-methylthiolan-2-yl)methyl]ethanamine

C14H20BrNS — CID 80527896

IUPAC1-(2-bromophenyl)-N-[(2-methylthiolan-2-yl)methyl]ethanamine
SMILESCC(NCC1(C)CCCS1)c1ccccc1Br
InChIInChI=1S/C14H20BrNS/c1-11(12-6-3-4-7-13(12)15)16-10-14(2)8-5-9-17-14/h3-4,6-7,11,16H,5,8-10H2,1-2H3
InChIKeySQJXDJGPDYEKON-UHFFFAOYSA-N
MW314.29 g/mol
LogP4.39
Rot. Bonds4

About 1-(2-bromophenyl)-N-[(2-methylthiolan-2-yl)methyl]ethanamine

1-(2-bromophenyl)-N-[(2-methylthiolan-2-yl)methyl]ethanamine (PubChem CID 80527896) has the molecular formula C14H20BrNS and a molecular weight of 314.29 g/mol. Its IUPAC name is 1-(2-bromophenyl)-N-[(2-methylthiolan-2-yl)methyl]ethanamine.

Molecular Properties

Compound Name1-(2-bromophenyl)-N-[(2-methylthiolan-2-yl)methyl]ethanamine
PubChem CID80527896
Molecular FormulaC14H20BrNS
Molecular Weight314.29 g/mol
Exact Mass313.05
IUPAC Name1-(2-bromophenyl)-N-[(2-methylthiolan-2-yl)methyl]ethanamine
SMILESCC(NCC1(C)CCCS1)c1ccccc1Br
InChIInChI=1S/C14H20BrNS/c1-11(12-6-3-4-7-13(12)15)16-10-14(2)8-5-9-17-14/h3-4,6-7,11,16H,5,8-10H2,1-2H3
InChIKeySQJXDJGPDYEKON-UHFFFAOYSA-N
XLogP4.39
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.29
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(2-methylthiolan-2-yl)methyl]-1-phenylethanamine
CID 80527826
2-[1-[(2-methylthiolan-2-yl)methylamino]ethyl]naphthalen-1-ol
CID 80725546
N-[(2-methylthiolan-2-yl)methyl]-1-(2,3,4-trichlorophenyl)ethanamine
CID 80726555
1-(2-chloro-4-fluorophenyl)-N-[(2-methylthiolan-2-yl)methyl]ethanamine
CID 80723574
1-(furan-3-yl)-N-[(2-methylthiolan-2-yl)methyl]ethanamine
CID 80725439
N,N-dimethyl-4-[1-[(2-methylthiolan-2-yl)methylamino]ethyl]aniline
CID 80725736
N-[(2-methylthiolan-2-yl)methyl]-1-phenylpropan-1-amine
CID 80527869
N-[(2-methylthiolan-2-yl)methyl]-1-(4-propylphenyl)ethanamine
CID 80726715
1-(3-ethyl-1-benzofuran-2-yl)-N-[(2-methylthiolan-2-yl)methyl]ethanamine
CID 80725869
2-methyl-N-[(2-methylthiolan-2-yl)methyl]-1-thiophen-2-ylpropan-1-amine
CID 80722107
2-[1-[[[(1S)-1-(2-bromophenyl)ethyl]amino]methyl]cyclopropyl]acetonitrile
CID 81382987
(1R)-1-(2-bromophenyl)-N-(cyclohexylmethyl)ethanamine
CID 81383462

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)-N-[(2-methylthiolan-2-yl)methyl]ethanamine?
The IUPAC name of 1-(2-bromophenyl)-N-[(2-methylthiolan-2-yl)methyl]ethanamine (CID 80527896) is 1-(2-bromophenyl)-N-[(2-methylthiolan-2-yl)methyl]ethanamine.
What is the SMILES notation for 1-(2-bromophenyl)-N-[(2-methylthiolan-2-yl)methyl]ethanamine?
The canonical SMILES for 1-(2-bromophenyl)-N-[(2-methylthiolan-2-yl)methyl]ethanamine is CC(NCC1(C)CCCS1)c1ccccc1Br.
What is the InChIKey of 1-(2-bromophenyl)-N-[(2-methylthiolan-2-yl)methyl]ethanamine?
The InChIKey is SQJXDJGPDYEKON-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNS/c1-11(12-6-3-4-7-13(12)15)16-10-14(2)8-5-9-17-14/h3-4,6-7,11,16H,5,8-10H2,1-2H3.
What are the key properties of 1-(2-bromophenyl)-N-[(2-methylthiolan-2-yl)methyl]ethanamine?
1-(2-bromophenyl)-N-[(2-methylthiolan-2-yl)methyl]ethanamine has a molecular weight of 314.29 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)-N-[(2-methylthiolan-2-yl)methyl]ethanamine is sourced from PubChem (CID 80527896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).