N-[[3-(1,1-dioxothiolan-3-yl)oxyphenyl]methyl]propan-1-amine

C14H21NO3S — CID 54914729

IUPACN-[[3-(1,1-dioxothiolan-3-yl)oxyphenyl]methyl]propan-1-amine
SMILESCCCNCc1cccc(OC2CCS(=O)(=O)C2)c1
InChIInChI=1S/C14H21NO3S/c1-2-7-15-10-12-4-3-5-13(9-12)18-14-6-8-19(16,17)11-14/h3-5,9,14-15H,2,6-8,10-11H2,1H3
InChIKeyIYNAEFUGDLBWFD-UHFFFAOYSA-N
MW283.39 g/mol
LogP1.75
Rot. Bonds6

About N-[[3-(1,1-dioxothiolan-3-yl)oxyphenyl]methyl]propan-1-amine

N-[[3-(1,1-dioxothiolan-3-yl)oxyphenyl]methyl]propan-1-amine (PubChem CID 54914729) has the molecular formula C14H21NO3S and a molecular weight of 283.39 g/mol. Its IUPAC name is N-[[3-(1,1-dioxothiolan-3-yl)oxyphenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[3-(1,1-dioxothiolan-3-yl)oxyphenyl]methyl]propan-1-amine
PubChem CID54914729
Molecular FormulaC14H21NO3S
Molecular Weight283.39 g/mol
Exact Mass283.12
IUPAC NameN-[[3-(1,1-dioxothiolan-3-yl)oxyphenyl]methyl]propan-1-amine
SMILESCCCNCc1cccc(OC2CCS(=O)(=O)C2)c1
InChIInChI=1S/C14H21NO3S/c1-2-7-15-10-12-4-3-5-13(9-12)18-14-6-8-19(16,17)11-14/h3-5,9,14-15H,2,6-8,10-11H2,1H3
InChIKeyIYNAEFUGDLBWFD-UHFFFAOYSA-N
XLogP1.75
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.39
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(1,1-dioxothiolan-3-yl)oxy-3-fluorophenyl]methyl]propan-1-amine
CID 107687258
N-[[3-bromo-2-(1,1-dioxothiolan-3-yl)oxyphenyl]methyl]propan-1-amine
CID 61390576
N-[[3-(2-ethylcyclohexyl)oxyphenyl]methyl]propan-1-amine
CID 63862466
N-[[3-(3,5-dimethylphenoxy)phenyl]methyl]propan-1-amine
CID 63942115
N-[[3,5-dibromo-4-(1,1-dioxothiolan-3-yl)oxyphenyl]methyl]ethanamine
CID 107742118
1,1-dioxo-N-[4-(propylaminomethyl)phenyl]thiolane-3-carboxamide
CID 106910300
N-[(3-ethoxyphenyl)methyl]-1,1-dioxothian-4-amine
CID 60873517
N-[[3-(oxolan-3-yloxy)phenyl]methyl]ethanamine
CID 63556352
N-[[3-(2-methoxyethoxy)phenyl]methyl]propan-1-amine
CID 39246100
N-[[3-(3-bromophenoxy)phenyl]methyl]propan-1-amine
CID 63943681
3-[[(1,1-dioxothiolan-3-yl)methylamino]methyl]phenol
CID 60733467
5-[3-(propylaminomethyl)phenoxy]pentan-1-ol
CID 62227082

Frequently Asked Questions

What is the IUPAC name of N-[[3-(1,1-dioxothiolan-3-yl)oxyphenyl]methyl]propan-1-amine?
The IUPAC name of N-[[3-(1,1-dioxothiolan-3-yl)oxyphenyl]methyl]propan-1-amine (CID 54914729) is N-[[3-(1,1-dioxothiolan-3-yl)oxyphenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[3-(1,1-dioxothiolan-3-yl)oxyphenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[3-(1,1-dioxothiolan-3-yl)oxyphenyl]methyl]propan-1-amine is CCCNCc1cccc(OC2CCS(=O)(=O)C2)c1.
What is the InChIKey of N-[[3-(1,1-dioxothiolan-3-yl)oxyphenyl]methyl]propan-1-amine?
The InChIKey is IYNAEFUGDLBWFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3S/c1-2-7-15-10-12-4-3-5-13(9-12)18-14-6-8-19(16,17)11-14/h3-5,9,14-15H,2,6-8,10-11H2,1H3.
What are the key properties of N-[[3-(1,1-dioxothiolan-3-yl)oxyphenyl]methyl]propan-1-amine?
N-[[3-(1,1-dioxothiolan-3-yl)oxyphenyl]methyl]propan-1-amine has a molecular weight of 283.39 g/mol, XLogP of 1.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(1,1-dioxothiolan-3-yl)oxyphenyl]methyl]propan-1-amine is sourced from PubChem (CID 54914729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).