1-[4-(aminomethyl)phenyl]-2-[(1,1-dioxothiolan-3-yl)-methylamino]ethanol

C14H22N2O3S — CID 43648580

IUPAC1-[4-(aminomethyl)phenyl]-2-[(1,1-dioxothiolan-3-yl)-methylamino]ethanol
SMILESCN(CC(O)c1ccc(CN)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H22N2O3S/c1-16(13-6-7-20(18,19)10-13)9-14(17)12-4-2-11(8-15)3-5-12/h2-5,13-14,17H,6-10,15H2,1H3
InChIKeyAWGLPIXITBUTBG-UHFFFAOYSA-N
MW298.41 g/mol
LogP0.30
Rot. Bonds5

About 1-[4-(aminomethyl)phenyl]-2-[(1,1-dioxothiolan-3-yl)-methylamino]ethanol

1-[4-(aminomethyl)phenyl]-2-[(1,1-dioxothiolan-3-yl)-methylamino]ethanol (PubChem CID 43648580) has the molecular formula C14H22N2O3S and a molecular weight of 298.41 g/mol. Its IUPAC name is 1-[4-(aminomethyl)phenyl]-2-[(1,1-dioxothiolan-3-yl)-methylamino]ethanol.

Molecular Properties

Compound Name1-[4-(aminomethyl)phenyl]-2-[(1,1-dioxothiolan-3-yl)-methylamino]ethanol
PubChem CID43648580
Molecular FormulaC14H22N2O3S
Molecular Weight298.41 g/mol
Exact Mass298.14
IUPAC Name1-[4-(aminomethyl)phenyl]-2-[(1,1-dioxothiolan-3-yl)-methylamino]ethanol
SMILESCN(CC(O)c1ccc(CN)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H22N2O3S/c1-16(13-6-7-20(18,19)10-13)9-14(17)12-4-2-11(8-15)3-5-12/h2-5,13-14,17H,6-10,15H2,1H3
InChIKeyAWGLPIXITBUTBG-UHFFFAOYSA-N
XLogP0.30
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(1,1-dioxothiolan-3-yl)-methylamino]-1-pyridin-4-ylethanol
CID 82216532
1-[4-(aminomethyl)phenyl]-2-[methyl(oxolan-3-yl)amino]ethanol
CID 82732204
N-[2-[4-(aminomethyl)phenoxy]ethyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 43648583
N-[4-(aminomethyl)phenyl]-N-ethyl-1,1-dioxothiolan-3-amine
CID 54914556
[4-(aminomethyl)phenyl]-(1,1-dioxothian-4-yl)methanol
CID 115050223
3-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methyl-1-phenylpropan-1-ol
CID 62617631
1-[4-(aminomethyl)phenyl]-2-[cyclopropyl(2-methylpropyl)amino]ethanol
CID 55002007
N-(1,1-dioxothiolan-3-yl)-1-(4-ethylphenyl)-N-methylethane-1,2-diamine
CID 43648601
N-[[3-(aminomethyl)-2-fluorophenyl]methyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 107113173
(3S)-N-methyl-N-[(2S)-2-methyl-3-phenylpropyl]-1,1-dioxothiolan-3-amine
CID 129429996
N-[4-(2-aminopropyl)phenyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 63793779
2-[(1,1-dioxothiolan-3-yl)-prop-2-ynylamino]-1-(4-fluorophenyl)ethanol
CID 111110017

Frequently Asked Questions

What is the IUPAC name of 1-[4-(aminomethyl)phenyl]-2-[(1,1-dioxothiolan-3-yl)-methylamino]ethanol?
The IUPAC name of 1-[4-(aminomethyl)phenyl]-2-[(1,1-dioxothiolan-3-yl)-methylamino]ethanol (CID 43648580) is 1-[4-(aminomethyl)phenyl]-2-[(1,1-dioxothiolan-3-yl)-methylamino]ethanol.
What is the SMILES notation for 1-[4-(aminomethyl)phenyl]-2-[(1,1-dioxothiolan-3-yl)-methylamino]ethanol?
The canonical SMILES for 1-[4-(aminomethyl)phenyl]-2-[(1,1-dioxothiolan-3-yl)-methylamino]ethanol is CN(CC(O)c1ccc(CN)cc1)C1CCS(=O)(=O)C1.
What is the InChIKey of 1-[4-(aminomethyl)phenyl]-2-[(1,1-dioxothiolan-3-yl)-methylamino]ethanol?
The InChIKey is AWGLPIXITBUTBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3S/c1-16(13-6-7-20(18,19)10-13)9-14(17)12-4-2-11(8-15)3-5-12/h2-5,13-14,17H,6-10,15H2,1H3.
What are the key properties of 1-[4-(aminomethyl)phenyl]-2-[(1,1-dioxothiolan-3-yl)-methylamino]ethanol?
1-[4-(aminomethyl)phenyl]-2-[(1,1-dioxothiolan-3-yl)-methylamino]ethanol has a molecular weight of 298.41 g/mol, XLogP of 0.30, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(aminomethyl)phenyl]-2-[(1,1-dioxothiolan-3-yl)-methylamino]ethanol is sourced from PubChem (CID 43648580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).