2-[2-(aminomethyl)phenyl]-1-thiomorpholin-4-ylethanone

C13H18N2OS — CID 81318157

IUPAC2-[2-(aminomethyl)phenyl]-1-thiomorpholin-4-ylethanone
SMILESNCc1ccccc1CC(=O)N1CCSCC1
InChIInChI=1S/C13H18N2OS/c14-10-12-4-2-1-3-11(12)9-13(16)15-5-7-17-8-6-15/h1-4H,5-10,14H2
InChIKeyHAOXXVRTZKGGHB-UHFFFAOYSA-N
MW250.37 g/mol
LogP1.26
Rot. Bonds3

About 2-[2-(aminomethyl)phenyl]-1-thiomorpholin-4-ylethanone

2-[2-(aminomethyl)phenyl]-1-thiomorpholin-4-ylethanone (PubChem CID 81318157) has the molecular formula C13H18N2OS and a molecular weight of 250.37 g/mol. Its IUPAC name is 2-[2-(aminomethyl)phenyl]-1-thiomorpholin-4-ylethanone.

Molecular Properties

Compound Name2-[2-(aminomethyl)phenyl]-1-thiomorpholin-4-ylethanone
PubChem CID81318157
Molecular FormulaC13H18N2OS
Molecular Weight250.37 g/mol
Exact Mass250.11
IUPAC Name2-[2-(aminomethyl)phenyl]-1-thiomorpholin-4-ylethanone
SMILESNCc1ccccc1CC(=O)N1CCSCC1
InChIInChI=1S/C13H18N2OS/c14-10-12-4-2-1-3-11(12)9-13(16)15-5-7-17-8-6-15/h1-4H,5-10,14H2
InChIKeyHAOXXVRTZKGGHB-UHFFFAOYSA-N
XLogP1.26
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(aminomethyl)phenyl]-1-(4-methylpiperazin-1-yl)ethanone
CID 81318146
2-[2-(aminomethyl)phenyl]-1-(4,4-dimethylpiperidin-1-yl)ethanone
CID 81322025
2-[2-(aminomethyl)phenyl]-1-[4-(trifluoromethyl)piperidin-1-yl]ethanone
CID 81312460
2-[2-(aminomethyl)phenyl]-1-(3-methylpyrrolidin-1-yl)ethanone
CID 81322086
2-(4-iodonaphthalen-1-yl)-1-thiomorpholin-4-ylethanone
CID 138533636
1-[2-[2-(aminomethyl)phenyl]acetyl]pyrrolidine-3-carboxylic acid
CID 81322694
2-[2-(aminomethyl)phenyl]-1-(3,4-dimethylpiperazin-1-yl)ethanone
CID 81322397
3-amino-3-phenyl-1-thiomorpholin-4-ylpropan-1-one;hydrochloride
CID 71897861
3-amino-1-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]propan-1-one
CID 119306662
3-amino-1-[4-[2-(2-methylphenyl)acetyl]piperazin-1-yl]propan-1-one;hydrochloride
CID 119311717
2-[2-(aminomethyl)phenyl]-1-(2-methylazepan-1-yl)ethanone
CID 81322400
2-[2-(aminomethyl)phenyl]-1-(2,3-dimethylpiperidin-1-yl)ethanone
CID 81322765

Frequently Asked Questions

What is the IUPAC name of 2-[2-(aminomethyl)phenyl]-1-thiomorpholin-4-ylethanone?
The IUPAC name of 2-[2-(aminomethyl)phenyl]-1-thiomorpholin-4-ylethanone (CID 81318157) is 2-[2-(aminomethyl)phenyl]-1-thiomorpholin-4-ylethanone.
What is the SMILES notation for 2-[2-(aminomethyl)phenyl]-1-thiomorpholin-4-ylethanone?
The canonical SMILES for 2-[2-(aminomethyl)phenyl]-1-thiomorpholin-4-ylethanone is NCc1ccccc1CC(=O)N1CCSCC1.
What is the InChIKey of 2-[2-(aminomethyl)phenyl]-1-thiomorpholin-4-ylethanone?
The InChIKey is HAOXXVRTZKGGHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2OS/c14-10-12-4-2-1-3-11(12)9-13(16)15-5-7-17-8-6-15/h1-4H,5-10,14H2.
What are the key properties of 2-[2-(aminomethyl)phenyl]-1-thiomorpholin-4-ylethanone?
2-[2-(aminomethyl)phenyl]-1-thiomorpholin-4-ylethanone has a molecular weight of 250.37 g/mol, XLogP of 1.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(aminomethyl)phenyl]-1-thiomorpholin-4-ylethanone is sourced from PubChem (CID 81318157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).