3-(2-nitrophenyl)sulfanyl-N-propylbutan-2-amine

C13H20N2O2S — CID 64612361

IUPAC3-(2-nitrophenyl)sulfanyl-N-propylbutan-2-amine
SMILESCCCNC(C)C(C)Sc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H20N2O2S/c1-4-9-14-10(2)11(3)18-13-8-6-5-7-12(13)15(16)17/h5-8,10-11,14H,4,9H2,1-3H3
InChIKeyWYGIKSUQYDACOZ-UHFFFAOYSA-N
MW268.38 g/mol
LogP3.46
Rot. Bonds7

About 3-(2-nitrophenyl)sulfanyl-N-propylbutan-2-amine

3-(2-nitrophenyl)sulfanyl-N-propylbutan-2-amine (PubChem CID 64612361) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is 3-(2-nitrophenyl)sulfanyl-N-propylbutan-2-amine.

Molecular Properties

Compound Name3-(2-nitrophenyl)sulfanyl-N-propylbutan-2-amine
PubChem CID64612361
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Name3-(2-nitrophenyl)sulfanyl-N-propylbutan-2-amine
SMILESCCCNC(C)C(C)Sc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H20N2O2S/c1-4-9-14-10(2)11(3)18-13-8-6-5-7-12(13)15(16)17/h5-8,10-11,14H,4,9H2,1-3H3
InChIKeyWYGIKSUQYDACOZ-UHFFFAOYSA-N
XLogP3.46
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 53.46
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-(2-nitrophenyl)sulfanyl-N-propylpropan-2-amine
CID 64610735
3-(2-nitrophenyl)sulfanyl-N-propylheptan-4-amine
CID 64612360
3-(2-nitrophenyl)-N-propylpentan-2-amine
CID 63200441
3,3-dimethyl-1-(2-nitrophenyl)sulfanyl-N-propylbutan-2-amine
CID 64610553
3-(2-methyl-6-nitrophenyl)-N-propylpentan-2-amine
CID 115554142
3-methyl-N-[2-(2-nitrophenyl)ethyl]butan-2-amine
CID 63062789
1-butylsulfanyl-2-nitrobenzene
CID 12646349
2-(2-nitrophenyl)sulfanylbutanoic acid
CID 43808907
1-(difluoromethylsulfanyl)-2-nitrobenzene
CID 131851739
3-(5-bromo-2-nitrophenyl)-4-methyl-N-propylpentan-2-amine
CID 65342886
3-(5-fluoro-2-nitrophenyl)-4-methyl-N-propylpentan-2-amine
CID 63197864
3-(4-tert-butylphenyl)sulfanyl-N-propylbutan-2-amine
CID 64649240

Frequently Asked Questions

What is the IUPAC name of 3-(2-nitrophenyl)sulfanyl-N-propylbutan-2-amine?
The IUPAC name of 3-(2-nitrophenyl)sulfanyl-N-propylbutan-2-amine (CID 64612361) is 3-(2-nitrophenyl)sulfanyl-N-propylbutan-2-amine.
What is the SMILES notation for 3-(2-nitrophenyl)sulfanyl-N-propylbutan-2-amine?
The canonical SMILES for 3-(2-nitrophenyl)sulfanyl-N-propylbutan-2-amine is CCCNC(C)C(C)Sc1ccccc1[N+](=O)[O-].
What is the InChIKey of 3-(2-nitrophenyl)sulfanyl-N-propylbutan-2-amine?
The InChIKey is WYGIKSUQYDACOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-4-9-14-10(2)11(3)18-13-8-6-5-7-12(13)15(16)17/h5-8,10-11,14H,4,9H2,1-3H3.
What are the key properties of 3-(2-nitrophenyl)sulfanyl-N-propylbutan-2-amine?
3-(2-nitrophenyl)sulfanyl-N-propylbutan-2-amine has a molecular weight of 268.38 g/mol, XLogP of 3.46, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-nitrophenyl)sulfanyl-N-propylbutan-2-amine is sourced from PubChem (CID 64612361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).