N-[2-(1,1-dioxothiolan-3-yl)-2-(4-methylphenyl)ethyl]-2-methylpropan-2-amine

C17H27NO2S — CID 79430969

IUPACN-[2-(1,1-dioxothiolan-3-yl)-2-(4-methylphenyl)ethyl]-2-methylpropan-2-amine
SMILESCc1ccc(C(CNC(C)(C)C)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C17H27NO2S/c1-13-5-7-14(8-6-13)16(11-18-17(2,3)4)15-9-10-21(19,20)12-15/h5-8,15-16,18H,9-12H2,1-4H3
InChIKeySTZDAUNHXAQQCF-UHFFFAOYSA-N
MW309.47 g/mol
LogP2.90
Rot. Bonds4

About N-[2-(1,1-dioxothiolan-3-yl)-2-(4-methylphenyl)ethyl]-2-methylpropan-2-amine

N-[2-(1,1-dioxothiolan-3-yl)-2-(4-methylphenyl)ethyl]-2-methylpropan-2-amine (PubChem CID 79430969) has the molecular formula C17H27NO2S and a molecular weight of 309.47 g/mol. Its IUPAC name is N-[2-(1,1-dioxothiolan-3-yl)-2-(4-methylphenyl)ethyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[2-(1,1-dioxothiolan-3-yl)-2-(4-methylphenyl)ethyl]-2-methylpropan-2-amine
PubChem CID79430969
Molecular FormulaC17H27NO2S
Molecular Weight309.47 g/mol
Exact Mass309.18
IUPAC NameN-[2-(1,1-dioxothiolan-3-yl)-2-(4-methylphenyl)ethyl]-2-methylpropan-2-amine
SMILESCc1ccc(C(CNC(C)(C)C)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C17H27NO2S/c1-13-5-7-14(8-6-13)16(11-18-17(2,3)4)15-9-10-21(19,20)12-15/h5-8,15-16,18H,9-12H2,1-4H3
InChIKeySTZDAUNHXAQQCF-UHFFFAOYSA-N
XLogP2.90
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.47
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(1,1-dioxothiolan-3-yl)-2-(4-fluorophenyl)ethyl]-2-methylpropan-2-amine
CID 79431591
N-[2-cyclopropyl-2-(4-methylphenyl)ethyl]-2-methylpropan-2-amine
CID 104819457
N-[2-(1,1-dioxothiolan-3-yl)-2-(3-fluorophenyl)ethyl]-2-methylpropan-2-amine
CID 79433164
N-[2-(1,1-dioxothiolan-3-yl)-2-(4-fluorophenyl)ethyl]cyclopropanamine
CID 79438276
N-[2-cyclopropyl-2-(4-fluorophenyl)ethyl]-2-methylpropan-2-amine
CID 113456690
N-[3-cyclopentyl-2-(4-methylphenyl)propyl]-2-methylpropan-2-amine
CID 79436169
N-tert-butyl-2-(1,1-dioxothiolan-3-yl)-4-methylhexan-1-amine
CID 62529457
3-[2-bromo-1-(3-methylphenyl)ethyl]thiolane 1,1-dioxide
CID 79422119
2-(1,1-dioxothiolan-3-yl)-3-(4-methylphenyl)-N-propylpropan-1-amine
CID 62529446
N-[1-(4-methylphenyl)propyl]-1,1-dioxothiolan-3-amine
CID 43177616
N-[2-(1,1-dioxothiolan-3-yl)-3-(1-methyltriazol-4-yl)propyl]-2-methylpropan-2-amine
CID 107052855
N-[2-(3-bromophenyl)-2-(1,1-dioxothiolan-3-yl)ethyl]-2-methylpropan-1-amine
CID 79430224

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,1-dioxothiolan-3-yl)-2-(4-methylphenyl)ethyl]-2-methylpropan-2-amine?
The IUPAC name of N-[2-(1,1-dioxothiolan-3-yl)-2-(4-methylphenyl)ethyl]-2-methylpropan-2-amine (CID 79430969) is N-[2-(1,1-dioxothiolan-3-yl)-2-(4-methylphenyl)ethyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[2-(1,1-dioxothiolan-3-yl)-2-(4-methylphenyl)ethyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[2-(1,1-dioxothiolan-3-yl)-2-(4-methylphenyl)ethyl]-2-methylpropan-2-amine is Cc1ccc(C(CNC(C)(C)C)C2CCS(=O)(=O)C2)cc1.
What is the InChIKey of N-[2-(1,1-dioxothiolan-3-yl)-2-(4-methylphenyl)ethyl]-2-methylpropan-2-amine?
The InChIKey is STZDAUNHXAQQCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2S/c1-13-5-7-14(8-6-13)16(11-18-17(2,3)4)15-9-10-21(19,20)12-15/h5-8,15-16,18H,9-12H2,1-4H3.
What are the key properties of N-[2-(1,1-dioxothiolan-3-yl)-2-(4-methylphenyl)ethyl]-2-methylpropan-2-amine?
N-[2-(1,1-dioxothiolan-3-yl)-2-(4-methylphenyl)ethyl]-2-methylpropan-2-amine has a molecular weight of 309.47 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,1-dioxothiolan-3-yl)-2-(4-methylphenyl)ethyl]-2-methylpropan-2-amine is sourced from PubChem (CID 79430969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).