N,2-dimethyl-N-(2-methylpropyl)aniline;sulfanyl propanoate

C15H25NO2S — CID 174404620

IUPACN,2-dimethyl-N-(2-methylpropyl)aniline;sulfanyl propanoate
SMILESCCC(=O)OS.Cc1ccccc1N(C)CC(C)C
InChIInChI=1S/C12H19N.C3H6O2S/c1-10(2)9-13(4)12-8-6-5-7-11(12)3;1-2-3(4)5-6/h5-8,10H,9H2,1-4H3;6H,2H2,1H3
InChIKeyHHSSLIRAWCDTSS-UHFFFAOYSA-N
MW283.44 g/mol
LogP3.87
Rot. Bonds4

About N,2-dimethyl-N-(2-methylpropyl)aniline;sulfanyl propanoate

N,2-dimethyl-N-(2-methylpropyl)aniline;sulfanyl propanoate (PubChem CID 174404620) has the molecular formula C15H25NO2S and a molecular weight of 283.44 g/mol. Its IUPAC name is N,2-dimethyl-N-(2-methylpropyl)aniline;sulfanyl propanoate.

Molecular Properties

Compound NameN,2-dimethyl-N-(2-methylpropyl)aniline;sulfanyl propanoate
PubChem CID174404620
Molecular FormulaC15H25NO2S
Molecular Weight283.44 g/mol
Exact Mass283.16
IUPAC NameN,2-dimethyl-N-(2-methylpropyl)aniline;sulfanyl propanoate
SMILESCCC(=O)OS.Cc1ccccc1N(C)CC(C)C
InChIInChI=1S/C12H19N.C3H6O2S/c1-10(2)9-13(4)12-8-6-5-7-11(12)3;1-2-3(4)5-6/h5-8,10H,9H2,1-4H3;6H,2H2,1H3
InChIKeyHHSSLIRAWCDTSS-UHFFFAOYSA-N
XLogP3.87
TPSA29.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.44
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N,2-dimethyl-N-(2-methylpropyl)aniline;2-sulfinylbenzimidazole
CID 87173322
2-(ethylaminomethyl)-N-methyl-N-(2-methylpropyl)aniline
CID 43281923
6-(N,2-dimethylanilino)hexan-3-one
CID 106801284
[2-[methyl(2-methylpropyl)amino]phenyl]methanol
CID 10130329
(2R)-2-(N-ethyl-2-methylanilino)propanoic acid
CID 124509883
methyl 2-acetamido-3-(N,2-dimethylanilino)propanoate
CID 65473235
2-bromo-N-methyl-N-(2-methylpropyl)aniline
CID 11149184
N,2-dimethyl-N-propylaniline
CID 69435269
[2-(2-methylphenyl)phenyl] propanoate
CID 145045577
N,N'-dimethyl-N-(2-methylphenyl)-2-propan-2-ylpropane-1,3-diamine
CID 115252770
5-(N,2-dimethylanilino)-3-methyl-5-oxopentanoic acid
CID 59823931
2-(N,2-dimethylanilino)butanoic acid
CID 133150219

Frequently Asked Questions

What is the IUPAC name of N,2-dimethyl-N-(2-methylpropyl)aniline;sulfanyl propanoate?
The IUPAC name of N,2-dimethyl-N-(2-methylpropyl)aniline;sulfanyl propanoate (CID 174404620) is N,2-dimethyl-N-(2-methylpropyl)aniline;sulfanyl propanoate.
What is the SMILES notation for N,2-dimethyl-N-(2-methylpropyl)aniline;sulfanyl propanoate?
The canonical SMILES for N,2-dimethyl-N-(2-methylpropyl)aniline;sulfanyl propanoate is CCC(=O)OS.Cc1ccccc1N(C)CC(C)C.
What is the InChIKey of N,2-dimethyl-N-(2-methylpropyl)aniline;sulfanyl propanoate?
The InChIKey is HHSSLIRAWCDTSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N.C3H6O2S/c1-10(2)9-13(4)12-8-6-5-7-11(12)3;1-2-3(4)5-6/h5-8,10H,9H2,1-4H3;6H,2H2,1H3.
What are the key properties of N,2-dimethyl-N-(2-methylpropyl)aniline;sulfanyl propanoate?
N,2-dimethyl-N-(2-methylpropyl)aniline;sulfanyl propanoate has a molecular weight of 283.44 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,2-dimethyl-N-(2-methylpropyl)aniline;sulfanyl propanoate is sourced from PubChem (CID 174404620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).