N-[4-(2-aminopropyl)phenyl]-N-methyl-1,1-dioxothiolan-3-amine

C14H22N2O2S — CID 63793779

IUPACN-[4-(2-aminopropyl)phenyl]-N-methyl-1,1-dioxothiolan-3-amine
SMILESCC(N)Cc1ccc(N(C)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C14H22N2O2S/c1-11(15)9-12-3-5-13(6-4-12)16(2)14-7-8-19(17,18)10-14/h3-6,11,14H,7-10,15H2,1-2H3
InChIKeyWDIQVNFJIFHPIM-UHFFFAOYSA-N
MW282.41 g/mol
LogP1.20
Rot. Bonds4

About N-[4-(2-aminopropyl)phenyl]-N-methyl-1,1-dioxothiolan-3-amine

N-[4-(2-aminopropyl)phenyl]-N-methyl-1,1-dioxothiolan-3-amine (PubChem CID 63793779) has the molecular formula C14H22N2O2S and a molecular weight of 282.41 g/mol. Its IUPAC name is N-[4-(2-aminopropyl)phenyl]-N-methyl-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound NameN-[4-(2-aminopropyl)phenyl]-N-methyl-1,1-dioxothiolan-3-amine
PubChem CID63793779
Molecular FormulaC14H22N2O2S
Molecular Weight282.41 g/mol
Exact Mass282.14
IUPAC NameN-[4-(2-aminopropyl)phenyl]-N-methyl-1,1-dioxothiolan-3-amine
SMILESCC(N)Cc1ccc(N(C)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C14H22N2O2S/c1-11(15)9-12-3-5-13(6-4-12)16(2)14-7-8-19(17,18)10-14/h3-6,11,14H,7-10,15H2,1-2H3
InChIKeyWDIQVNFJIFHPIM-UHFFFAOYSA-N
XLogP1.20
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-[4-(2-aminopropyl)-2-fluorophenyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 63794309
N-[4-(chloromethyl)phenyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 43648929
4-[(1,1-dioxothiolan-3-yl)-methylamino]benzoic acid
CID 43648875
N-[4-(aminomethyl)phenyl]-N-ethyl-1,1-dioxothiolan-3-amine
CID 54914556
(3S)-N-methyl-N-[(2S)-2-methyl-3-phenylpropyl]-1,1-dioxothiolan-3-amine
CID 129429996
N-[4-(aminomethyl)-2-bromophenyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 82794465
2-(4-chlorophenyl)-N-[4-[(1,1-dioxothiolan-3-yl)-methylamino]phenyl]acetamide
CID 112983873
N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2-methylpropanamide
CID 3791230
1-[4-(aminomethyl)phenyl]-2-[(1,1-dioxothiolan-3-yl)-methylamino]ethanol
CID 43648580
N-[4-[(1,1-dioxothiolan-3-yl)-methylamino]phenyl]-2-phenylacetamide
CID 112983871
N-(1,1-dioxothiolan-3-yl)-1-(4-ethylphenyl)-N-methylethane-1,2-diamine
CID 43648601
5-[(1,1-dioxothiolan-3-yl)-methylamino]pyridine-2-carbothioamide
CID 115488276

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-aminopropyl)phenyl]-N-methyl-1,1-dioxothiolan-3-amine?
The IUPAC name of N-[4-(2-aminopropyl)phenyl]-N-methyl-1,1-dioxothiolan-3-amine (CID 63793779) is N-[4-(2-aminopropyl)phenyl]-N-methyl-1,1-dioxothiolan-3-amine.
What is the SMILES notation for N-[4-(2-aminopropyl)phenyl]-N-methyl-1,1-dioxothiolan-3-amine?
The canonical SMILES for N-[4-(2-aminopropyl)phenyl]-N-methyl-1,1-dioxothiolan-3-amine is CC(N)Cc1ccc(N(C)C2CCS(=O)(=O)C2)cc1.
What is the InChIKey of N-[4-(2-aminopropyl)phenyl]-N-methyl-1,1-dioxothiolan-3-amine?
The InChIKey is WDIQVNFJIFHPIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2S/c1-11(15)9-12-3-5-13(6-4-12)16(2)14-7-8-19(17,18)10-14/h3-6,11,14H,7-10,15H2,1-2H3.
What are the key properties of N-[4-(2-aminopropyl)phenyl]-N-methyl-1,1-dioxothiolan-3-amine?
N-[4-(2-aminopropyl)phenyl]-N-methyl-1,1-dioxothiolan-3-amine has a molecular weight of 282.41 g/mol, XLogP of 1.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-aminopropyl)phenyl]-N-methyl-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 63793779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).