N-[3-(3-aminophenyl)propyl]-3-methyl-1,1-dioxothiolan-3-amine

C14H22N2O2S — CID 115341991

IUPACN-[3-(3-aminophenyl)propyl]-3-methyl-1,1-dioxothiolan-3-amine
SMILESCC1(NCCCc2cccc(N)c2)CCS(=O)(=O)C1
InChIInChI=1S/C14H22N2O2S/c1-14(7-9-19(17,18)11-14)16-8-3-5-12-4-2-6-13(15)10-12/h2,4,6,10,16H,3,5,7-9,11,15H2,1H3
InChIKeyNIYXFKNYBCDVGR-UHFFFAOYSA-N
MW282.41 g/mol
LogP1.37
Rot. Bonds5

About N-[3-(3-aminophenyl)propyl]-3-methyl-1,1-dioxothiolan-3-amine

N-[3-(3-aminophenyl)propyl]-3-methyl-1,1-dioxothiolan-3-amine (PubChem CID 115341991) has the molecular formula C14H22N2O2S and a molecular weight of 282.41 g/mol. Its IUPAC name is N-[3-(3-aminophenyl)propyl]-3-methyl-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound NameN-[3-(3-aminophenyl)propyl]-3-methyl-1,1-dioxothiolan-3-amine
PubChem CID115341991
Molecular FormulaC14H22N2O2S
Molecular Weight282.41 g/mol
Exact Mass282.14
IUPAC NameN-[3-(3-aminophenyl)propyl]-3-methyl-1,1-dioxothiolan-3-amine
SMILESCC1(NCCCc2cccc(N)c2)CCS(=O)(=O)C1
InChIInChI=1S/C14H22N2O2S/c1-14(7-9-19(17,18)11-14)16-8-3-5-12-4-2-6-13(15)10-12/h2,4,6,10,16H,3,5,7-9,11,15H2,1H3
InChIKeyNIYXFKNYBCDVGR-UHFFFAOYSA-N
XLogP1.37
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R)-N-[(3-fluorophenyl)methyl]-3-methyl-1,1-dioxothiolan-3-amine
CID 129364703
N-[[3-(difluoromethyl)phenyl]methyl]-3-methyl-1,1-dioxothiolan-3-amine
CID 115526152
4-[(3-methyl-1,1-dioxothiolan-3-yl)amino]butanenitrile
CID 60720124
3-[3-[(2,2,3,3-tetramethylcyclopropyl)methylamino]propyl]aniline
CID 115342217
3-methyl-N-[2-(2-nitrophenyl)ethyl]-1,1-dioxothiolan-3-amine
CID 63062115
N-hept-6-enyl-3-methyl-1,1-dioxothiolan-3-amine
CID 107006740
3-[2-[(3,3-dimethylcyclopentyl)amino]ethyl]aniline
CID 114547540
2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-N-(4-phenylbutan-2-yl)acetamide
CID 18124406
2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-N-(3-methylphenyl)acetamide
CID 41411938
2-(3-aminophenyl)-N-(1-methylcyclopentyl)acetamide
CID 55083856
3-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]propanoic acid
CID 129366944
3-[3-(2-methoxyethylamino)propyl]aniline
CID 115342052

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-aminophenyl)propyl]-3-methyl-1,1-dioxothiolan-3-amine?
The IUPAC name of N-[3-(3-aminophenyl)propyl]-3-methyl-1,1-dioxothiolan-3-amine (CID 115341991) is N-[3-(3-aminophenyl)propyl]-3-methyl-1,1-dioxothiolan-3-amine.
What is the SMILES notation for N-[3-(3-aminophenyl)propyl]-3-methyl-1,1-dioxothiolan-3-amine?
The canonical SMILES for N-[3-(3-aminophenyl)propyl]-3-methyl-1,1-dioxothiolan-3-amine is CC1(NCCCc2cccc(N)c2)CCS(=O)(=O)C1.
What is the InChIKey of N-[3-(3-aminophenyl)propyl]-3-methyl-1,1-dioxothiolan-3-amine?
The InChIKey is NIYXFKNYBCDVGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2S/c1-14(7-9-19(17,18)11-14)16-8-3-5-12-4-2-6-13(15)10-12/h2,4,6,10,16H,3,5,7-9,11,15H2,1H3.
What are the key properties of N-[3-(3-aminophenyl)propyl]-3-methyl-1,1-dioxothiolan-3-amine?
N-[3-(3-aminophenyl)propyl]-3-methyl-1,1-dioxothiolan-3-amine has a molecular weight of 282.41 g/mol, XLogP of 1.37, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-aminophenyl)propyl]-3-methyl-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 115341991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).