N-ethyl-3,3-dimethyl-1-(2-nitrophenyl)sulfanylbutan-2-amine

C14H22N2O2S — CID 64611977

IUPACN-ethyl-3,3-dimethyl-1-(2-nitrophenyl)sulfanylbutan-2-amine
SMILESCCNC(CSc1ccccc1[N+](=O)[O-])C(C)(C)C
InChIInChI=1S/C14H22N2O2S/c1-5-15-13(14(2,3)4)10-19-12-9-7-6-8-11(12)16(17)18/h6-9,13,15H,5,10H2,1-4H3
InChIKeyUITATTFYOLYVBB-UHFFFAOYSA-N
MW282.41 g/mol
LogP3.71
Rot. Bonds6

About N-ethyl-3,3-dimethyl-1-(2-nitrophenyl)sulfanylbutan-2-amine

N-ethyl-3,3-dimethyl-1-(2-nitrophenyl)sulfanylbutan-2-amine (PubChem CID 64611977) has the molecular formula C14H22N2O2S and a molecular weight of 282.41 g/mol. Its IUPAC name is N-ethyl-3,3-dimethyl-1-(2-nitrophenyl)sulfanylbutan-2-amine.

Molecular Properties

Compound NameN-ethyl-3,3-dimethyl-1-(2-nitrophenyl)sulfanylbutan-2-amine
PubChem CID64611977
Molecular FormulaC14H22N2O2S
Molecular Weight282.41 g/mol
Exact Mass282.14
IUPAC NameN-ethyl-3,3-dimethyl-1-(2-nitrophenyl)sulfanylbutan-2-amine
SMILESCCNC(CSc1ccccc1[N+](=O)[O-])C(C)(C)C
InChIInChI=1S/C14H22N2O2S/c1-5-15-13(14(2,3)4)10-19-12-9-7-6-8-11(12)16(17)18/h6-9,13,15H,5,10H2,1-4H3
InChIKeyUITATTFYOLYVBB-UHFFFAOYSA-N
XLogP3.71
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-ethyl-3,3-dimethyl-1-(2-nitrophenyl)sulfanylbutan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,3-dimethyl-1-(2-nitrophenyl)sulfanyl-N-propylbutan-2-amine
CID 64610553
3,3-dimethyl-1-(2-nitrophenyl)sulfanylbutan-2-amine
CID 64609514
N-ethyl-3,3-dimethyl-1-(4-nitrophenyl)sulfanylbutan-2-amine
CID 64611370
1-(2-bromophenyl)sulfanyl-N-ethyl-3,3-dimethylbutan-2-amine
CID 64614328
N-ethyl-3,3-dimethyl-1-(2-nitrophenyl)sulfonylbutan-2-amine
CID 64646135
1-(2-nitrophenyl)sulfanyl-N-propylpropan-2-amine
CID 64610735
1-tert-butylsulfanyl-2-nitrobenzene
CID 15655967
N-ethyl-3,3-dimethyl-1-(2-methyl-6-nitrophenyl)butan-2-amine
CID 115554122
1-(tert-butylamino)-3-(2-nitrophenyl)sulfanylpropan-2-ol
CID 115476311
N-ethyl-2-(2-nitrophenyl)sulfanyl-1-(oxolan-3-yl)ethanamine
CID 104755044
1-butylsulfanyl-2-nitrobenzene
CID 12646349
N-ethyl-5-[(2-nitrophenyl)sulfanylmethyl]pyrazin-2-amine
CID 103059899

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3,3-dimethyl-1-(2-nitrophenyl)sulfanylbutan-2-amine?
The IUPAC name of N-ethyl-3,3-dimethyl-1-(2-nitrophenyl)sulfanylbutan-2-amine (CID 64611977) is N-ethyl-3,3-dimethyl-1-(2-nitrophenyl)sulfanylbutan-2-amine.
What is the SMILES notation for N-ethyl-3,3-dimethyl-1-(2-nitrophenyl)sulfanylbutan-2-amine?
The canonical SMILES for N-ethyl-3,3-dimethyl-1-(2-nitrophenyl)sulfanylbutan-2-amine is CCNC(CSc1ccccc1[N+](=O)[O-])C(C)(C)C.
What is the InChIKey of N-ethyl-3,3-dimethyl-1-(2-nitrophenyl)sulfanylbutan-2-amine?
The InChIKey is UITATTFYOLYVBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2S/c1-5-15-13(14(2,3)4)10-19-12-9-7-6-8-11(12)16(17)18/h6-9,13,15H,5,10H2,1-4H3.
What are the key properties of N-ethyl-3,3-dimethyl-1-(2-nitrophenyl)sulfanylbutan-2-amine?
N-ethyl-3,3-dimethyl-1-(2-nitrophenyl)sulfanylbutan-2-amine has a molecular weight of 282.41 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3,3-dimethyl-1-(2-nitrophenyl)sulfanylbutan-2-amine is sourced from PubChem (CID 64611977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).