3,3-dimethyl-1-(4-nitrophenyl)sulfinyl-N-propylbutan-2-amine

C15H24N2O3S — CID 64651859

IUPAC3,3-dimethyl-1-(4-nitrophenyl)sulfinyl-N-propylbutan-2-amine
SMILESCCCNC(CS(=O)c1ccc([N+](=O)[O-])cc1)C(C)(C)C
InChIInChI=1S/C15H24N2O3S/c1-5-10-16-14(15(2,3)4)11-21(20)13-8-6-12(7-9-13)17(18)19/h6-9,14,16H,5,10-11H2,1-4H3
InChIKeyFIJPCJHUXSBBLH-UHFFFAOYSA-N
MW312.44 g/mol
LogP3.12
Rot. Bonds7

About 3,3-dimethyl-1-(4-nitrophenyl)sulfinyl-N-propylbutan-2-amine

3,3-dimethyl-1-(4-nitrophenyl)sulfinyl-N-propylbutan-2-amine (PubChem CID 64651859) has the molecular formula C15H24N2O3S and a molecular weight of 312.44 g/mol. Its IUPAC name is 3,3-dimethyl-1-(4-nitrophenyl)sulfinyl-N-propylbutan-2-amine.

Molecular Properties

Compound Name3,3-dimethyl-1-(4-nitrophenyl)sulfinyl-N-propylbutan-2-amine
PubChem CID64651859
Molecular FormulaC15H24N2O3S
Molecular Weight312.44 g/mol
Exact Mass312.15
IUPAC Name3,3-dimethyl-1-(4-nitrophenyl)sulfinyl-N-propylbutan-2-amine
SMILESCCCNC(CS(=O)c1ccc([N+](=O)[O-])cc1)C(C)(C)C
InChIInChI=1S/C15H24N2O3S/c1-5-10-16-14(15(2,3)4)11-21(20)13-8-6-12(7-9-13)17(18)19/h6-9,14,16H,5,10-11H2,1-4H3
InChIKeyFIJPCJHUXSBBLH-UHFFFAOYSA-N
XLogP3.12
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.44
LogP ≤ 53.12
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

5-(4-nitrophenyl)sulfinyl-N-propylpentan-2-amine
CID 64651446
N-ethyl-1-(4-nitrophenyl)sulfinylbutan-2-amine
CID 64653273
6-(4-nitrophenyl)sulfinyl-N-propylhexan-2-amine
CID 64652461
4-(4-nitrophenyl)sulfinyl-N-propylpentan-2-amine
CID 64704213
1-(4-chlorophenyl)sulfinyl-N-ethyl-3,3-dimethylbutan-2-amine
CID 64658251
1-[(R)-butylsulfinyl]-4-nitrobenzene
CID 124629789
1-butylsulfinyl-4-nitrobenzene
CID 12617400
1-(2,6-dichlorophenyl)sulfinyl-3,3-dimethyl-N-propylbutan-2-amine
CID 115477659
1-cyclopentyl-N-ethyl-2-(4-nitrophenyl)sulfinylethanamine
CID 104754647
N-ethyl-3,3-dimethyl-1-(4-nitrophenyl)sulfanylbutan-2-amine
CID 64611370
3-(4-nitrophenyl)-N-propylbutan-2-amine
CID 63200093
3-chloro-4-(4-nitrophenyl)sulfinylbutan-1-ol
CID 70527134

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-(4-nitrophenyl)sulfinyl-N-propylbutan-2-amine?
The IUPAC name of 3,3-dimethyl-1-(4-nitrophenyl)sulfinyl-N-propylbutan-2-amine (CID 64651859) is 3,3-dimethyl-1-(4-nitrophenyl)sulfinyl-N-propylbutan-2-amine.
What is the SMILES notation for 3,3-dimethyl-1-(4-nitrophenyl)sulfinyl-N-propylbutan-2-amine?
The canonical SMILES for 3,3-dimethyl-1-(4-nitrophenyl)sulfinyl-N-propylbutan-2-amine is CCCNC(CS(=O)c1ccc([N+](=O)[O-])cc1)C(C)(C)C.
What is the InChIKey of 3,3-dimethyl-1-(4-nitrophenyl)sulfinyl-N-propylbutan-2-amine?
The InChIKey is FIJPCJHUXSBBLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O3S/c1-5-10-16-14(15(2,3)4)11-21(20)13-8-6-12(7-9-13)17(18)19/h6-9,14,16H,5,10-11H2,1-4H3.
What are the key properties of 3,3-dimethyl-1-(4-nitrophenyl)sulfinyl-N-propylbutan-2-amine?
3,3-dimethyl-1-(4-nitrophenyl)sulfinyl-N-propylbutan-2-amine has a molecular weight of 312.44 g/mol, XLogP of 3.12, 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-(4-nitrophenyl)sulfinyl-N-propylbutan-2-amine is sourced from PubChem (CID 64651859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).