N-ethyl-3-(4-nitrophenyl)sulfanylpropan-1-amine

C11H16N2O2S — CID 61385703

IUPACN-ethyl-3-(4-nitrophenyl)sulfanylpropan-1-amine
SMILESCCNCCCSc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H16N2O2S/c1-2-12-8-3-9-16-11-6-4-10(5-7-11)13(14)15/h4-7,12H,2-3,8-9H2,1H3
InChIKeyDKGKRKYQUYKHMI-UHFFFAOYSA-N
MW240.33 g/mol
LogP2.69
Rot. Bonds7

About N-ethyl-3-(4-nitrophenyl)sulfanylpropan-1-amine

N-ethyl-3-(4-nitrophenyl)sulfanylpropan-1-amine (PubChem CID 61385703) has the molecular formula C11H16N2O2S and a molecular weight of 240.33 g/mol. Its IUPAC name is N-ethyl-3-(4-nitrophenyl)sulfanylpropan-1-amine.

Molecular Properties

Compound NameN-ethyl-3-(4-nitrophenyl)sulfanylpropan-1-amine
PubChem CID61385703
Molecular FormulaC11H16N2O2S
Molecular Weight240.33 g/mol
Exact Mass240.09
IUPAC NameN-ethyl-3-(4-nitrophenyl)sulfanylpropan-1-amine
SMILESCCNCCCSc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H16N2O2S/c1-2-12-8-3-9-16-11-6-4-10(5-7-11)13(14)15/h4-7,12H,2-3,8-9H2,1H3
InChIKeyDKGKRKYQUYKHMI-UHFFFAOYSA-N
XLogP2.69
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.33
LogP ≤ 52.69
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

1-butylsulfanyl-4-nitrobenzene
CID 12617397
1-hexylsulfanyl-4-nitrobenzene
CID 13010697
1-dodecylsulfanyl-4-nitrobenzene
CID 13010698
N-[2-(ethylamino)ethyl]-2-(4-nitrophenyl)sulfanylacetamide;hydrochloride
CID 119507831
5-(4-nitrophenyl)sulfanyl-N-propylpentan-2-amine
CID 64611747
(4-butylsulfanylphenyl)-(4-nitrophenyl)diazene
CID 134880152
1-(2-ethoxyethylsulfanyl)-4-nitrobenzene
CID 57275569
1-(11-bromoundecylsulfanyl)-4-nitrobenzene
CID 25198891
4-(4-nitrophenyl)sulfanylbutanoic acid
CID 20986688
N-ethyl-N'-(2-fluoro-4-nitrophenyl)propane-1,3-diamine
CID 54906818
1-(3-azidopropylsulfanyl)-4-nitrobenzene
CID 59154540
2-[2-(4-nitrophenyl)sulfanylethyl]-N-propylcyclopentan-1-amine
CID 79576656

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-(4-nitrophenyl)sulfanylpropan-1-amine?
The IUPAC name of N-ethyl-3-(4-nitrophenyl)sulfanylpropan-1-amine (CID 61385703) is N-ethyl-3-(4-nitrophenyl)sulfanylpropan-1-amine.
What is the SMILES notation for N-ethyl-3-(4-nitrophenyl)sulfanylpropan-1-amine?
The canonical SMILES for N-ethyl-3-(4-nitrophenyl)sulfanylpropan-1-amine is CCNCCCSc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-ethyl-3-(4-nitrophenyl)sulfanylpropan-1-amine?
The InChIKey is DKGKRKYQUYKHMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2S/c1-2-12-8-3-9-16-11-6-4-10(5-7-11)13(14)15/h4-7,12H,2-3,8-9H2,1H3.
What are the key properties of N-ethyl-3-(4-nitrophenyl)sulfanylpropan-1-amine?
N-ethyl-3-(4-nitrophenyl)sulfanylpropan-1-amine has a molecular weight of 240.33 g/mol, XLogP of 2.69, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-(4-nitrophenyl)sulfanylpropan-1-amine is sourced from PubChem (CID 61385703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).