N-[(1,1-dioxothiolan-2-yl)methyl]-2-(2-methoxyphenoxy)ethanamine

C14H21NO4S — CID 81039512

IUPACN-[(1,1-dioxothiolan-2-yl)methyl]-2-(2-methoxyphenoxy)ethanamine
SMILESCOc1ccccc1OCCNCC1CCCS1(=O)=O
InChIInChI=1S/C14H21NO4S/c1-18-13-6-2-3-7-14(13)19-9-8-15-11-12-5-4-10-20(12,16)17/h2-3,6-7,12,15H,4-5,8-11H2,1H3
InChIKeyMXBFYTHBWJQGAR-UHFFFAOYSA-N
MW299.39 g/mol
LogP1.24
Rot. Bonds7

About N-[(1,1-dioxothiolan-2-yl)methyl]-2-(2-methoxyphenoxy)ethanamine

N-[(1,1-dioxothiolan-2-yl)methyl]-2-(2-methoxyphenoxy)ethanamine (PubChem CID 81039512) has the molecular formula C14H21NO4S and a molecular weight of 299.39 g/mol. Its IUPAC name is N-[(1,1-dioxothiolan-2-yl)methyl]-2-(2-methoxyphenoxy)ethanamine.

Molecular Properties

Compound NameN-[(1,1-dioxothiolan-2-yl)methyl]-2-(2-methoxyphenoxy)ethanamine
PubChem CID81039512
Molecular FormulaC14H21NO4S
Molecular Weight299.39 g/mol
Exact Mass299.12
IUPAC NameN-[(1,1-dioxothiolan-2-yl)methyl]-2-(2-methoxyphenoxy)ethanamine
SMILESCOc1ccccc1OCCNCC1CCCS1(=O)=O
InChIInChI=1S/C14H21NO4S/c1-18-13-6-2-3-7-14(13)19-9-8-15-11-12-5-4-10-20(12,16)17/h2-3,6-7,12,15H,4-5,8-11H2,1H3
InChIKeyMXBFYTHBWJQGAR-UHFFFAOYSA-N
XLogP1.24
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(4-chlorocyclohexyl)methyl]-2-(2-methoxyphenoxy)ethanamine
CID 106123587
N-[(1,1-dioxothiolan-2-yl)methyl]-2-propoxyethanamine
CID 106452257
N-(cyclohex-3-en-1-ylmethyl)-2-(2-methoxyphenoxy)ethanamine
CID 60663419
oxalic acid;trans-(1R,5R)-5-[[2-(2-methoxyphenoxy)ethylamino]methyl]-2,2-diphenylcyclopentan-1-ol
CID 56946682
N-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-2-(2-methoxyphenoxy)ethanamine
CID 134157330
N-[(1,1-dioxothiolan-2-yl)methyl]-3-phenylprop-2-yn-1-amine
CID 81039242
1-[2-[(1,1-dioxothiolan-2-yl)methylamino]ethyl]pyridin-2-one
CID 82897488
1-(1,1-dioxothiolan-2-yl)-N-[(5-fluoro-2-methylphenyl)methyl]methanamine
CID 113356263
2-(2-methoxyphenoxy)-N-(2-methylsulfonylethyl)ethanamine
CID 55024329
N-[(2-bromophenyl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine
CID 81041699
2-[2-(2-methoxyphenoxy)ethylamino]cyclohexan-1-ol
CID 60714828
N-cyclopropyl-4-[2-(2-methoxyphenoxy)ethylamino]butanamide
CID 79379590

Frequently Asked Questions

What is the IUPAC name of N-[(1,1-dioxothiolan-2-yl)methyl]-2-(2-methoxyphenoxy)ethanamine?
The IUPAC name of N-[(1,1-dioxothiolan-2-yl)methyl]-2-(2-methoxyphenoxy)ethanamine (CID 81039512) is N-[(1,1-dioxothiolan-2-yl)methyl]-2-(2-methoxyphenoxy)ethanamine.
What is the SMILES notation for N-[(1,1-dioxothiolan-2-yl)methyl]-2-(2-methoxyphenoxy)ethanamine?
The canonical SMILES for N-[(1,1-dioxothiolan-2-yl)methyl]-2-(2-methoxyphenoxy)ethanamine is COc1ccccc1OCCNCC1CCCS1(=O)=O.
What is the InChIKey of N-[(1,1-dioxothiolan-2-yl)methyl]-2-(2-methoxyphenoxy)ethanamine?
The InChIKey is MXBFYTHBWJQGAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4S/c1-18-13-6-2-3-7-14(13)19-9-8-15-11-12-5-4-10-20(12,16)17/h2-3,6-7,12,15H,4-5,8-11H2,1H3.
What are the key properties of N-[(1,1-dioxothiolan-2-yl)methyl]-2-(2-methoxyphenoxy)ethanamine?
N-[(1,1-dioxothiolan-2-yl)methyl]-2-(2-methoxyphenoxy)ethanamine has a molecular weight of 299.39 g/mol, XLogP of 1.24, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,1-dioxothiolan-2-yl)methyl]-2-(2-methoxyphenoxy)ethanamine is sourced from PubChem (CID 81039512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).