5-(4-nitrophenyl)sulfanyl-N-propylpentan-2-amine

C14H22N2O2S — CID 64611747

IUPAC5-(4-nitrophenyl)sulfanyl-N-propylpentan-2-amine
SMILESCCCNC(C)CCCSc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H22N2O2S/c1-3-10-15-12(2)5-4-11-19-14-8-6-13(7-9-14)16(17)18/h6-9,12,15H,3-5,10-11H2,1-2H3
InChIKeyMJHQLEZBNKRXMA-UHFFFAOYSA-N
MW282.41 g/mol
LogP3.86
Rot. Bonds9

About 5-(4-nitrophenyl)sulfanyl-N-propylpentan-2-amine

5-(4-nitrophenyl)sulfanyl-N-propylpentan-2-amine (PubChem CID 64611747) has the molecular formula C14H22N2O2S and a molecular weight of 282.41 g/mol. Its IUPAC name is 5-(4-nitrophenyl)sulfanyl-N-propylpentan-2-amine.

Molecular Properties

Compound Name5-(4-nitrophenyl)sulfanyl-N-propylpentan-2-amine
PubChem CID64611747
Molecular FormulaC14H22N2O2S
Molecular Weight282.41 g/mol
Exact Mass282.14
IUPAC Name5-(4-nitrophenyl)sulfanyl-N-propylpentan-2-amine
SMILESCCCNC(C)CCCSc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H22N2O2S/c1-3-10-15-12(2)5-4-11-19-14-8-6-13(7-9-14)16(17)18/h6-9,12,15H,3-5,10-11H2,1-2H3
InChIKeyMJHQLEZBNKRXMA-UHFFFAOYSA-N
XLogP3.86
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-(4-fluorophenyl)sulfanyl-N-propylpentan-2-amine
CID 64619560
1-butylsulfanyl-4-nitrobenzene
CID 12617397
1-hexylsulfanyl-4-nitrobenzene
CID 13010697
1-dodecylsulfanyl-4-nitrobenzene
CID 13010698
5-(4-nitrophenyl)sulfinyl-N-propylpentan-2-amine
CID 64651446
N-ethyl-3-(4-nitrophenyl)sulfanylpropan-1-amine
CID 61385703
6-(4-nitrophenyl)sulfinyl-N-propylhexan-2-amine
CID 64652461
N-[4-[5-(propylamino)hexylsulfanyl]phenyl]acetamide
CID 64649556
(4-butylsulfanylphenyl)-(4-nitrophenyl)diazene
CID 134880152
3-(4-nitrophenyl)-N-propylbutan-2-amine
CID 63200093
2-(4-nitrophenyl)sulfanyl-N-[(2S)-pentan-2-yl]acetamide
CID 8892304
methyl 2-amino-4-(4-nitrophenyl)sulfanylbutanoate
CID 63034104

Frequently Asked Questions

What is the IUPAC name of 5-(4-nitrophenyl)sulfanyl-N-propylpentan-2-amine?
The IUPAC name of 5-(4-nitrophenyl)sulfanyl-N-propylpentan-2-amine (CID 64611747) is 5-(4-nitrophenyl)sulfanyl-N-propylpentan-2-amine.
What is the SMILES notation for 5-(4-nitrophenyl)sulfanyl-N-propylpentan-2-amine?
The canonical SMILES for 5-(4-nitrophenyl)sulfanyl-N-propylpentan-2-amine is CCCNC(C)CCCSc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 5-(4-nitrophenyl)sulfanyl-N-propylpentan-2-amine?
The InChIKey is MJHQLEZBNKRXMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2S/c1-3-10-15-12(2)5-4-11-19-14-8-6-13(7-9-14)16(17)18/h6-9,12,15H,3-5,10-11H2,1-2H3.
What are the key properties of 5-(4-nitrophenyl)sulfanyl-N-propylpentan-2-amine?
5-(4-nitrophenyl)sulfanyl-N-propylpentan-2-amine has a molecular weight of 282.41 g/mol, XLogP of 3.86, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-nitrophenyl)sulfanyl-N-propylpentan-2-amine is sourced from PubChem (CID 64611747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).