4-(4-nitrophenyl)sulfinyl-N-propylpentan-2-amine

C14H22N2O3S — CID 64704213

IUPAC4-(4-nitrophenyl)sulfinyl-N-propylpentan-2-amine
SMILESCCCNC(C)CC(C)S(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H22N2O3S/c1-4-9-15-11(2)10-12(3)20(19)14-7-5-13(6-8-14)16(17)18/h5-8,11-12,15H,4,9-10H2,1-3H3
InChIKeySREFGUOFVYCXHW-UHFFFAOYSA-N
MW298.41 g/mol
LogP2.87
Rot. Bonds8

About 4-(4-nitrophenyl)sulfinyl-N-propylpentan-2-amine

4-(4-nitrophenyl)sulfinyl-N-propylpentan-2-amine (PubChem CID 64704213) has the molecular formula C14H22N2O3S and a molecular weight of 298.41 g/mol. Its IUPAC name is 4-(4-nitrophenyl)sulfinyl-N-propylpentan-2-amine.

Molecular Properties

Compound Name4-(4-nitrophenyl)sulfinyl-N-propylpentan-2-amine
PubChem CID64704213
Molecular FormulaC14H22N2O3S
Molecular Weight298.41 g/mol
Exact Mass298.14
IUPAC Name4-(4-nitrophenyl)sulfinyl-N-propylpentan-2-amine
SMILESCCCNC(C)CC(C)S(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H22N2O3S/c1-4-9-15-11(2)10-12(3)20(19)14-7-5-13(6-8-14)16(17)18/h5-8,11-12,15H,4,9-10H2,1-3H3
InChIKeySREFGUOFVYCXHW-UHFFFAOYSA-N
XLogP2.87
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 52.87
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
6-(4-nitrophenyl)sulfinyl-N-propylhexan-2-amine
CID 64652461
4-(4-nitrophenyl)sulfonyl-N-propylpentan-2-amine
CID 64703983
3,3-dimethyl-1-(4-nitrophenyl)sulfinyl-N-propylbutan-2-amine
CID 64651859
3-(4-nitrophenyl)-N-propylbutan-2-amine
CID 63200093
1-(2-fluoro-4-nitrophenyl)-N-propylpropan-2-amine
CID 63200211
5-(4-nitrophenyl)sulfanyl-N-propylpentan-2-amine
CID 64611747
4-butan-2-ylsulfinyl-N-propylpentan-2-amine
CID 64704206
1-(4-nitrophenyl)-N-propylpentan-2-amine
CID 55138222
2-(4-nitrophenyl)sulfinylpropanoic acid
CID 61302571
N-[1-[1-[(4-nitrophenyl)methyl]cyclopropyl]ethyl]propan-1-amine
CID 106797934
4-methyl-N-[2-(4-nitrophenoxy)ethyl]pentan-2-amine
CID 54915420

Frequently Asked Questions

What is the IUPAC name of 4-(4-nitrophenyl)sulfinyl-N-propylpentan-2-amine?
The IUPAC name of 4-(4-nitrophenyl)sulfinyl-N-propylpentan-2-amine (CID 64704213) is 4-(4-nitrophenyl)sulfinyl-N-propylpentan-2-amine.
What is the SMILES notation for 4-(4-nitrophenyl)sulfinyl-N-propylpentan-2-amine?
The canonical SMILES for 4-(4-nitrophenyl)sulfinyl-N-propylpentan-2-amine is CCCNC(C)CC(C)S(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-(4-nitrophenyl)sulfinyl-N-propylpentan-2-amine?
The InChIKey is SREFGUOFVYCXHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3S/c1-4-9-15-11(2)10-12(3)20(19)14-7-5-13(6-8-14)16(17)18/h5-8,11-12,15H,4,9-10H2,1-3H3.
What are the key properties of 4-(4-nitrophenyl)sulfinyl-N-propylpentan-2-amine?
4-(4-nitrophenyl)sulfinyl-N-propylpentan-2-amine has a molecular weight of 298.41 g/mol, XLogP of 2.87, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-nitrophenyl)sulfinyl-N-propylpentan-2-amine is sourced from PubChem (CID 64704213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).