N-[2-(2-aminoethyl)phenyl]-N-methyl-1,1-dioxothiolan-3-amine

C13H20N2O2S — CID 63783247

IUPACN-[2-(2-aminoethyl)phenyl]-N-methyl-1,1-dioxothiolan-3-amine
SMILESCN(c1ccccc1CCN)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H20N2O2S/c1-15(12-7-9-18(16,17)10-12)13-5-3-2-4-11(13)6-8-14/h2-5,12H,6-10,14H2,1H3
InChIKeyPUZMQUIAESHYSO-UHFFFAOYSA-N
MW268.38 g/mol
LogP0.81
Rot. Bonds4

About N-[2-(2-aminoethyl)phenyl]-N-methyl-1,1-dioxothiolan-3-amine

N-[2-(2-aminoethyl)phenyl]-N-methyl-1,1-dioxothiolan-3-amine (PubChem CID 63783247) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is N-[2-(2-aminoethyl)phenyl]-N-methyl-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound NameN-[2-(2-aminoethyl)phenyl]-N-methyl-1,1-dioxothiolan-3-amine
PubChem CID63783247
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC NameN-[2-(2-aminoethyl)phenyl]-N-methyl-1,1-dioxothiolan-3-amine
SMILESCN(c1ccccc1CCN)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H20N2O2S/c1-15(12-7-9-18(16,17)10-12)13-5-3-2-4-11(13)6-8-14/h2-5,12H,6-10,14H2,1H3
InChIKeyPUZMQUIAESHYSO-UHFFFAOYSA-N
XLogP0.81
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(2-aminoethyl)phenyl]-N,1-dimethylpiperidin-4-amine
CID 63782695
1-[2-(aminomethyl)phenyl]-N-(1,1-dioxothiolan-3-yl)-N-methylmethanesulfonamide
CID 43648691
N-[[3-(aminomethyl)-2-fluorophenyl]methyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 107113173
N-[4-chloro-2-[(cyclopropylamino)methyl]phenyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 114848599
N-[4-(aminomethyl)-2-bromophenyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 82794465
2-N-(1,1-dioxothiolan-3-yl)-3-(2-fluorophenyl)-2-N,2-dimethylpropane-1,2-diamine
CID 114831150
N-[(3-amino-2-fluorophenyl)methyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 107347272
1-N-(1,1-dioxothiolan-3-yl)-1-N,4-dimethylbenzene-1,2-diamine
CID 43648562
4-(aminomethyl)-3-chloro-N-(1,1-dioxothiolan-3-yl)-N-methylpyridin-2-amine
CID 107055209
N-methyl-N-[[2-[2-(methylamino)ethyl]phenyl]methyl]-1,1-dioxothiolan-3-amine
CID 115463785
N-(1,1-dioxothiolan-3-yl)-N-methyl-1-phenylpropane-1,3-diamine
CID 62780382
1-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-6-fluorophenyl]ethanone
CID 43648808

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-aminoethyl)phenyl]-N-methyl-1,1-dioxothiolan-3-amine?
The IUPAC name of N-[2-(2-aminoethyl)phenyl]-N-methyl-1,1-dioxothiolan-3-amine (CID 63783247) is N-[2-(2-aminoethyl)phenyl]-N-methyl-1,1-dioxothiolan-3-amine.
What is the SMILES notation for N-[2-(2-aminoethyl)phenyl]-N-methyl-1,1-dioxothiolan-3-amine?
The canonical SMILES for N-[2-(2-aminoethyl)phenyl]-N-methyl-1,1-dioxothiolan-3-amine is CN(c1ccccc1CCN)C1CCS(=O)(=O)C1.
What is the InChIKey of N-[2-(2-aminoethyl)phenyl]-N-methyl-1,1-dioxothiolan-3-amine?
The InChIKey is PUZMQUIAESHYSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-15(12-7-9-18(16,17)10-12)13-5-3-2-4-11(13)6-8-14/h2-5,12H,6-10,14H2,1H3.
What are the key properties of N-[2-(2-aminoethyl)phenyl]-N-methyl-1,1-dioxothiolan-3-amine?
N-[2-(2-aminoethyl)phenyl]-N-methyl-1,1-dioxothiolan-3-amine has a molecular weight of 268.38 g/mol, XLogP of 0.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-aminoethyl)phenyl]-N-methyl-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 63783247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).