4-ethylsulfanyl-N-[1-(3-nitrophenyl)propyl]butan-2-amine

C15H24N2O2S — CID 115725515

IUPAC4-ethylsulfanyl-N-[1-(3-nitrophenyl)propyl]butan-2-amine
SMILESCCSCCC(C)NC(CC)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H24N2O2S/c1-4-15(16-12(3)9-10-20-5-2)13-7-6-8-14(11-13)17(18)19/h6-8,11-12,15-16H,4-5,9-10H2,1-3H3
InChIKeyLWJRDLIRMMQYCW-UHFFFAOYSA-N
MW296.44 g/mol
LogP4.17
Rot. Bonds9

About 4-ethylsulfanyl-N-[1-(3-nitrophenyl)propyl]butan-2-amine

4-ethylsulfanyl-N-[1-(3-nitrophenyl)propyl]butan-2-amine (PubChem CID 115725515) has the molecular formula C15H24N2O2S and a molecular weight of 296.44 g/mol. Its IUPAC name is 4-ethylsulfanyl-N-[1-(3-nitrophenyl)propyl]butan-2-amine.

Molecular Properties

Compound Name4-ethylsulfanyl-N-[1-(3-nitrophenyl)propyl]butan-2-amine
PubChem CID115725515
Molecular FormulaC15H24N2O2S
Molecular Weight296.44 g/mol
Exact Mass296.16
IUPAC Name4-ethylsulfanyl-N-[1-(3-nitrophenyl)propyl]butan-2-amine
SMILESCCSCCC(C)NC(CC)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H24N2O2S/c1-4-15(16-12(3)9-10-20-5-2)13-7-6-8-14(11-13)17(18)19/h6-8,11-12,15-16H,4-5,9-10H2,1-3H3
InChIKeyLWJRDLIRMMQYCW-UHFFFAOYSA-N
XLogP4.17
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.44
LogP ≤ 54.17
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

N-[1-(3-nitrophenyl)propyl]pent-4-en-2-amine
CID 115890489
N-(4-methoxybutan-2-yl)-1-(3-nitrophenyl)butan-1-amine
CID 64603611
2-[1-(3-nitrophenyl)propylamino]propane-1,3-diol
CID 65315335
2-[1-(3-nitrophenyl)propylamino]propanamide
CID 43545307
1-(furan-2-yl)-N-[1-(3-nitrophenyl)ethyl]propan-1-amine
CID 62632904
4-methyl-2-[1-(3-nitrophenyl)propylamino]pentan-1-ol
CID 61247431
1-(3-nitrophenyl)-N-(1-thiophen-3-ylethyl)propan-1-amine
CID 62841318
N-ethyl-2-[1-(3-nitrophenyl)propylamino]propanamide
CID 43574201
N-(2-methylpropoxy)-1-(3-nitrophenyl)propan-1-amine
CID 82709613
5-[1-(3-nitrophenyl)propylamino]pentan-2-ol
CID 107270181
1-[1-(3-nitrophenyl)propylamino]pentan-3-ol
CID 115729189
N-[(1R)-1-(furan-2-yl)ethyl]-1-(3-nitrophenyl)butan-1-amine
CID 81393267

Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfanyl-N-[1-(3-nitrophenyl)propyl]butan-2-amine?
The IUPAC name of 4-ethylsulfanyl-N-[1-(3-nitrophenyl)propyl]butan-2-amine (CID 115725515) is 4-ethylsulfanyl-N-[1-(3-nitrophenyl)propyl]butan-2-amine.
What is the SMILES notation for 4-ethylsulfanyl-N-[1-(3-nitrophenyl)propyl]butan-2-amine?
The canonical SMILES for 4-ethylsulfanyl-N-[1-(3-nitrophenyl)propyl]butan-2-amine is CCSCCC(C)NC(CC)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 4-ethylsulfanyl-N-[1-(3-nitrophenyl)propyl]butan-2-amine?
The InChIKey is LWJRDLIRMMQYCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O2S/c1-4-15(16-12(3)9-10-20-5-2)13-7-6-8-14(11-13)17(18)19/h6-8,11-12,15-16H,4-5,9-10H2,1-3H3.
What are the key properties of 4-ethylsulfanyl-N-[1-(3-nitrophenyl)propyl]butan-2-amine?
4-ethylsulfanyl-N-[1-(3-nitrophenyl)propyl]butan-2-amine has a molecular weight of 296.44 g/mol, XLogP of 4.17, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfanyl-N-[1-(3-nitrophenyl)propyl]butan-2-amine is sourced from PubChem (CID 115725515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).