N-methyl-4-(2-nitrophenyl)sulfanylbutan-2-amine

C11H16N2O2S — CID 64610742

IUPACN-methyl-4-(2-nitrophenyl)sulfanylbutan-2-amine
SMILESCNC(C)CCSc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C11H16N2O2S/c1-9(12-2)7-8-16-11-6-4-3-5-10(11)13(14)15/h3-6,9,12H,7-8H2,1-2H3
InChIKeyAPFDJYGTSPKEGJ-UHFFFAOYSA-N
MW240.33 g/mol
LogP2.68
Rot. Bonds6

About N-methyl-4-(2-nitrophenyl)sulfanylbutan-2-amine

N-methyl-4-(2-nitrophenyl)sulfanylbutan-2-amine (PubChem CID 64610742) has the molecular formula C11H16N2O2S and a molecular weight of 240.33 g/mol. Its IUPAC name is N-methyl-4-(2-nitrophenyl)sulfanylbutan-2-amine.

Molecular Properties

Compound NameN-methyl-4-(2-nitrophenyl)sulfanylbutan-2-amine
PubChem CID64610742
Molecular FormulaC11H16N2O2S
Molecular Weight240.33 g/mol
Exact Mass240.09
IUPAC NameN-methyl-4-(2-nitrophenyl)sulfanylbutan-2-amine
SMILESCNC(C)CCSc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C11H16N2O2S/c1-9(12-2)7-8-16-11-6-4-3-5-10(11)13(14)15/h3-6,9,12H,7-8H2,1-2H3
InChIKeyAPFDJYGTSPKEGJ-UHFFFAOYSA-N
XLogP2.68
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.33
LogP ≤ 52.68
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'}

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Related Compounds

1-butylsulfanyl-2-nitrobenzene
CID 12646349
2-amino-4-(2-nitrophenyl)sulfanylbutanamide
CID 55143582
1-(2-nitrophenyl)sulfanyl-N-propylpropan-2-amine
CID 64610735
1-nitro-2-[6-(4-nitrophenyl)sulfanylhexylsulfanyl]benzene
CID 44623580
1-(2-nitrophenyl)sulfanylpropan-2-one
CID 822986
1-tert-butylsulfanyl-2-nitrobenzene
CID 15655967
N-[2-(methylamino)propyl]-4-(3-methylbutylsulfanyl)-3-nitrobenzamide
CID 120829692
1-nitro-2-(4-propan-2-ylphenyl)sulfanylbenzene
CID 59410267
ethane;(3R)-3-methyl-4-(2-nitrophenyl)sulfanylbutan-2-one
CID 91585460
5-(2-nitrophenyl)sulfanylpentanoic acid
CID 43439334
3-(methylamino)-1-(2-nitrophenyl)butan-1-ol
CID 145020704
N,5-dimethyl-1-(2-nitrophenyl)hexan-2-amine
CID 61078044

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-(2-nitrophenyl)sulfanylbutan-2-amine?
The IUPAC name of N-methyl-4-(2-nitrophenyl)sulfanylbutan-2-amine (CID 64610742) is N-methyl-4-(2-nitrophenyl)sulfanylbutan-2-amine.
What is the SMILES notation for N-methyl-4-(2-nitrophenyl)sulfanylbutan-2-amine?
The canonical SMILES for N-methyl-4-(2-nitrophenyl)sulfanylbutan-2-amine is CNC(C)CCSc1ccccc1[N+](=O)[O-].
What is the InChIKey of N-methyl-4-(2-nitrophenyl)sulfanylbutan-2-amine?
The InChIKey is APFDJYGTSPKEGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2S/c1-9(12-2)7-8-16-11-6-4-3-5-10(11)13(14)15/h3-6,9,12H,7-8H2,1-2H3.
What are the key properties of N-methyl-4-(2-nitrophenyl)sulfanylbutan-2-amine?
N-methyl-4-(2-nitrophenyl)sulfanylbutan-2-amine has a molecular weight of 240.33 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-(2-nitrophenyl)sulfanylbutan-2-amine is sourced from PubChem (CID 64610742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).