N-[3-(4-aminophenyl)butyl]-3-methyl-1,1-dioxothiolan-3-amine

C15H24N2O2S — CID 104501609

IUPACN-[3-(4-aminophenyl)butyl]-3-methyl-1,1-dioxothiolan-3-amine
SMILESCC(CCNC1(C)CCS(=O)(=O)C1)c1ccc(N)cc1
InChIInChI=1S/C15H24N2O2S/c1-12(13-3-5-14(16)6-4-13)7-9-17-15(2)8-10-20(18,19)11-15/h3-6,12,17H,7-11,16H2,1-2H3
InChIKeyKDECNFKWXKZLCB-UHFFFAOYSA-N
MW296.44 g/mol
LogP1.93
Rot. Bonds5

About N-[3-(4-aminophenyl)butyl]-3-methyl-1,1-dioxothiolan-3-amine

N-[3-(4-aminophenyl)butyl]-3-methyl-1,1-dioxothiolan-3-amine (PubChem CID 104501609) has the molecular formula C15H24N2O2S and a molecular weight of 296.44 g/mol. Its IUPAC name is N-[3-(4-aminophenyl)butyl]-3-methyl-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound NameN-[3-(4-aminophenyl)butyl]-3-methyl-1,1-dioxothiolan-3-amine
PubChem CID104501609
Molecular FormulaC15H24N2O2S
Molecular Weight296.44 g/mol
Exact Mass296.16
IUPAC NameN-[3-(4-aminophenyl)butyl]-3-methyl-1,1-dioxothiolan-3-amine
SMILESCC(CCNC1(C)CCS(=O)(=O)C1)c1ccc(N)cc1
InChIInChI=1S/C15H24N2O2S/c1-12(13-3-5-14(16)6-4-13)7-9-17-15(2)8-10-20(18,19)11-15/h3-6,12,17H,7-11,16H2,1-2H3
InChIKeyKDECNFKWXKZLCB-UHFFFAOYSA-N
XLogP1.93
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.44
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-N'-(3-methyl-1,1-dioxothiolan-3-yl)butane-1,4-diamine
CID 81079908
N-[3-(3-aminophenyl)propyl]-3-methyl-1,1-dioxothiolan-3-amine
CID 115341991
3-methyl-1,1-dioxo-N-(2-propan-2-yloxyethyl)thiolan-3-amine
CID 60720123
4-[(3-methyl-1,1-dioxothiolan-3-yl)amino]butanenitrile
CID 60720124
N-[[3-(difluoromethyl)phenyl]methyl]-3-methyl-1,1-dioxothiolan-3-amine
CID 115526152
3-methyl-N-(2-methylbutyl)-1,1-dioxothiolan-3-amine
CID 43679704
3-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]propanoic acid
CID 129366944
[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-aminobenzoate
CID 7780940
2-[(3-methyl-1,1-dioxothiolan-3-yl)amino]-N-propan-2-ylacetamide
CID 60720147
N-[2-(4-bromophenoxy)ethyl]-3-methyl-1,1-dioxothiolan-3-amine
CID 60720146
1-[4-(4-aminophenyl)phenyl]-3-(3-methyl-1,1-dioxothiolan-3-yl)urea
CID 43828014
5-[1-[(3-methyl-1,1-dioxothiolan-3-yl)amino]ethyl]benzene-1,3-diol
CID 107705503

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-aminophenyl)butyl]-3-methyl-1,1-dioxothiolan-3-amine?
The IUPAC name of N-[3-(4-aminophenyl)butyl]-3-methyl-1,1-dioxothiolan-3-amine (CID 104501609) is N-[3-(4-aminophenyl)butyl]-3-methyl-1,1-dioxothiolan-3-amine.
What is the SMILES notation for N-[3-(4-aminophenyl)butyl]-3-methyl-1,1-dioxothiolan-3-amine?
The canonical SMILES for N-[3-(4-aminophenyl)butyl]-3-methyl-1,1-dioxothiolan-3-amine is CC(CCNC1(C)CCS(=O)(=O)C1)c1ccc(N)cc1.
What is the InChIKey of N-[3-(4-aminophenyl)butyl]-3-methyl-1,1-dioxothiolan-3-amine?
The InChIKey is KDECNFKWXKZLCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O2S/c1-12(13-3-5-14(16)6-4-13)7-9-17-15(2)8-10-20(18,19)11-15/h3-6,12,17H,7-11,16H2,1-2H3.
What are the key properties of N-[3-(4-aminophenyl)butyl]-3-methyl-1,1-dioxothiolan-3-amine?
N-[3-(4-aminophenyl)butyl]-3-methyl-1,1-dioxothiolan-3-amine has a molecular weight of 296.44 g/mol, XLogP of 1.93, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-aminophenyl)butyl]-3-methyl-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 104501609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).