N-ethyl-2-methyl-N-phenylsulfanylpropan-2-amine;2,2,2-trichloroacetic acid

C14H20Cl3NO2S — CID 174938121

IUPACN-ethyl-2-methyl-N-phenylsulfanylpropan-2-amine;2,2,2-trichloroacetic acid
SMILESCCN(Sc1ccccc1)C(C)(C)C.O=C(O)C(Cl)(Cl)Cl
InChIInChI=1S/C12H19NS.C2HCl3O2/c1-5-13(12(2,3)4)14-11-9-7-6-8-10-11;3-2(4,5)1(6)7/h6-10H,5H2,1-4H3;(H,6,7)
InChIKeyHTUHEWTYCAUDOZ-UHFFFAOYSA-N
MW372.75 g/mol
LogP5.26
Rot. Bonds3

About N-ethyl-2-methyl-N-phenylsulfanylpropan-2-amine;2,2,2-trichloroacetic acid

N-ethyl-2-methyl-N-phenylsulfanylpropan-2-amine;2,2,2-trichloroacetic acid (PubChem CID 174938121) has the molecular formula C14H20Cl3NO2S and a molecular weight of 372.75 g/mol. Its IUPAC name is N-ethyl-2-methyl-N-phenylsulfanylpropan-2-amine;2,2,2-trichloroacetic acid.

Molecular Properties

Compound NameN-ethyl-2-methyl-N-phenylsulfanylpropan-2-amine;2,2,2-trichloroacetic acid
PubChem CID174938121
Molecular FormulaC14H20Cl3NO2S
Molecular Weight372.75 g/mol
Exact Mass371.03
IUPAC NameN-ethyl-2-methyl-N-phenylsulfanylpropan-2-amine;2,2,2-trichloroacetic acid
SMILESCCN(Sc1ccccc1)C(C)(C)C.O=C(O)C(Cl)(Cl)Cl
InChIInChI=1S/C12H19NS.C2HCl3O2/c1-5-13(12(2,3)4)14-11-9-7-6-8-10-11;3-2(4,5)1(6)7/h6-10H,5H2,1-4H3;(H,6,7)
InChIKeyHTUHEWTYCAUDOZ-UHFFFAOYSA-N
XLogP5.26
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.75
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-2-methyl-3-phenylsulfanylpropanoic acid
CID 13403526
1-ethyl-1-phenylsulfanylurea
CID 22299413
N-ethyl-N-(2-hydroxy-2-methylpropyl)-2-phenylsulfanylpropanamide
CID 111596437
2-[ethyl-(2-phenylsulfanylacetyl)amino]-2-methylpropanoic acid
CID 55123434
N-benzyl-N-tert-butyl-2,2,2-trichloroacetamide
CID 15830435
(2S)-N,N-diethyl-2-phenylsulfanylpropanamide
CID 39073889
1,2,2-trichloropropylsulfanylbenzene
CID 13419822
2-methyl-2-phenylsulfanylpentan-3-one
CID 13353123
(2R)-2-chloro-2-methyl-N-phenyl-3-phenylsulfanylpropanamide
CID 40544089
2-[ethyl(4-phenylsulfanylbutanoyl)amino]-2-methylpropanoic acid
CID 62819830
2-(2-chlorophenyl)sulfanyl-2-methylbutanoic acid
CID 114994454
2-methyl-2-[methyl(2-phenylsulfanylethyl)amino]propanoic acid
CID 79228537

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-methyl-N-phenylsulfanylpropan-2-amine;2,2,2-trichloroacetic acid?
The IUPAC name of N-ethyl-2-methyl-N-phenylsulfanylpropan-2-amine;2,2,2-trichloroacetic acid (CID 174938121) is N-ethyl-2-methyl-N-phenylsulfanylpropan-2-amine;2,2,2-trichloroacetic acid.
What is the SMILES notation for N-ethyl-2-methyl-N-phenylsulfanylpropan-2-amine;2,2,2-trichloroacetic acid?
The canonical SMILES for N-ethyl-2-methyl-N-phenylsulfanylpropan-2-amine;2,2,2-trichloroacetic acid is CCN(Sc1ccccc1)C(C)(C)C.O=C(O)C(Cl)(Cl)Cl.
What is the InChIKey of N-ethyl-2-methyl-N-phenylsulfanylpropan-2-amine;2,2,2-trichloroacetic acid?
The InChIKey is HTUHEWTYCAUDOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NS.C2HCl3O2/c1-5-13(12(2,3)4)14-11-9-7-6-8-10-11;3-2(4,5)1(6)7/h6-10H,5H2,1-4H3;(H,6,7).
What are the key properties of N-ethyl-2-methyl-N-phenylsulfanylpropan-2-amine;2,2,2-trichloroacetic acid?
N-ethyl-2-methyl-N-phenylsulfanylpropan-2-amine;2,2,2-trichloroacetic acid has a molecular weight of 372.75 g/mol, XLogP of 5.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-methyl-N-phenylsulfanylpropan-2-amine;2,2,2-trichloroacetic acid is sourced from PubChem (CID 174938121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).