3,3-dimethyl-1-(2-nitrophenyl)sulfanyl-N-propylbutan-2-amine

C15H24N2O2S — CID 64610553

IUPAC3,3-dimethyl-1-(2-nitrophenyl)sulfanyl-N-propylbutan-2-amine
SMILESCCCNC(CSc1ccccc1[N+](=O)[O-])C(C)(C)C
InChIInChI=1S/C15H24N2O2S/c1-5-10-16-14(15(2,3)4)11-20-13-9-7-6-8-12(13)17(18)19/h6-9,14,16H,5,10-11H2,1-4H3
InChIKeyXODVAHKWWCWBDU-UHFFFAOYSA-N
MW296.44 g/mol
LogP4.10
Rot. Bonds7

About 3,3-dimethyl-1-(2-nitrophenyl)sulfanyl-N-propylbutan-2-amine

3,3-dimethyl-1-(2-nitrophenyl)sulfanyl-N-propylbutan-2-amine (PubChem CID 64610553) has the molecular formula C15H24N2O2S and a molecular weight of 296.44 g/mol. Its IUPAC name is 3,3-dimethyl-1-(2-nitrophenyl)sulfanyl-N-propylbutan-2-amine.

Molecular Properties

Compound Name3,3-dimethyl-1-(2-nitrophenyl)sulfanyl-N-propylbutan-2-amine
PubChem CID64610553
Molecular FormulaC15H24N2O2S
Molecular Weight296.44 g/mol
Exact Mass296.16
IUPAC Name3,3-dimethyl-1-(2-nitrophenyl)sulfanyl-N-propylbutan-2-amine
SMILESCCCNC(CSc1ccccc1[N+](=O)[O-])C(C)(C)C
InChIInChI=1S/C15H24N2O2S/c1-5-10-16-14(15(2,3)4)11-20-13-9-7-6-8-12(13)17(18)19/h6-9,14,16H,5,10-11H2,1-4H3
InChIKeyXODVAHKWWCWBDU-UHFFFAOYSA-N
XLogP4.10
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.44
LogP ≤ 54.10
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

N-ethyl-3,3-dimethyl-1-(2-nitrophenyl)sulfanylbutan-2-amine
CID 64611977
1-(2-nitrophenyl)sulfanyl-N-propylpropan-2-amine
CID 64610735
1-(2-fluorophenyl)sulfanyl-3,3-dimethyl-N-propylbutan-2-amine
CID 64619887
3,3-dimethyl-1-(2-nitrophenyl)sulfanylbutan-2-amine
CID 64609514
3-(2-nitrophenyl)sulfanyl-N-propylbutan-2-amine
CID 64612361
3-(2-nitrophenyl)sulfanyl-N-propylheptan-4-amine
CID 64612360
1-tert-butylsulfanyl-2-nitrobenzene
CID 15655967
1-butylsulfanyl-2-nitrobenzene
CID 12646349
1-(tert-butylamino)-3-(2-nitrophenyl)sulfanylpropan-2-ol
CID 115476311
5-[(2-nitrophenyl)sulfanylmethyl]-N-propylpyrazin-2-amine
CID 103059897
N-ethyl-3,3-dimethyl-1-(4-nitrophenyl)sulfanylbutan-2-amine
CID 64611370
1-(5-fluoro-2-nitrophenyl)-4,4-dimethyl-N-propylpentan-3-amine
CID 60995850

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-(2-nitrophenyl)sulfanyl-N-propylbutan-2-amine?
The IUPAC name of 3,3-dimethyl-1-(2-nitrophenyl)sulfanyl-N-propylbutan-2-amine (CID 64610553) is 3,3-dimethyl-1-(2-nitrophenyl)sulfanyl-N-propylbutan-2-amine.
What is the SMILES notation for 3,3-dimethyl-1-(2-nitrophenyl)sulfanyl-N-propylbutan-2-amine?
The canonical SMILES for 3,3-dimethyl-1-(2-nitrophenyl)sulfanyl-N-propylbutan-2-amine is CCCNC(CSc1ccccc1[N+](=O)[O-])C(C)(C)C.
What is the InChIKey of 3,3-dimethyl-1-(2-nitrophenyl)sulfanyl-N-propylbutan-2-amine?
The InChIKey is XODVAHKWWCWBDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O2S/c1-5-10-16-14(15(2,3)4)11-20-13-9-7-6-8-12(13)17(18)19/h6-9,14,16H,5,10-11H2,1-4H3.
What are the key properties of 3,3-dimethyl-1-(2-nitrophenyl)sulfanyl-N-propylbutan-2-amine?
3,3-dimethyl-1-(2-nitrophenyl)sulfanyl-N-propylbutan-2-amine has a molecular weight of 296.44 g/mol, XLogP of 4.10, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-(2-nitrophenyl)sulfanyl-N-propylbutan-2-amine is sourced from PubChem (CID 64610553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).