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

C12H18N2O2S — CID 66228844

IUPAC3-[2-(4-nitrophenyl)ethylsulfanyl]butan-1-amine
SMILESCC(CCN)SCCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H18N2O2S/c1-10(6-8-13)17-9-7-11-2-4-12(5-3-11)14(15)16/h2-5,10H,6-9,13H2,1H3
InChIKeyQCIXCFSFJMUFML-UHFFFAOYSA-N
MW254.35 g/mol
LogP2.61
Rot. Bonds7

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

3-[2-(4-nitrophenyl)ethylsulfanyl]butan-1-amine (PubChem CID 66228844) has the molecular formula C12H18N2O2S and a molecular weight of 254.35 g/mol. Its IUPAC name is 3-[2-(4-nitrophenyl)ethylsulfanyl]butan-1-amine.

Molecular Properties

Compound Name3-[2-(4-nitrophenyl)ethylsulfanyl]butan-1-amine
PubChem CID66228844
Molecular FormulaC12H18N2O2S
Molecular Weight254.35 g/mol
Exact Mass254.11
IUPAC Name3-[2-(4-nitrophenyl)ethylsulfanyl]butan-1-amine
SMILESCC(CCN)SCCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H18N2O2S/c1-10(6-8-13)17-9-7-11-2-4-12(5-3-11)14(15)16/h2-5,10H,6-9,13H2,1H3
InChIKeyQCIXCFSFJMUFML-UHFFFAOYSA-N
XLogP2.61
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 52.61
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

3-[(3-nitrophenyl)methylsulfanyl]butan-1-amine
CID 66230941
1-nitro-4-propylbenzene;propan-1-amine
CID 144859121
3-methyl-5-(4-nitrophenyl)pentan-2-amine
CID 60995952
4-(4-nitrophenyl)butane-1,2-diamine
CID 13050183
2-(4-nitrophenyl)-N-(2-propan-2-ylsulfanylethyl)ethanamine
CID 114268580
(2R)-2-methyl-3-(4-nitrophenyl)propan-1-amine
CID 97000933
2-methyl-3-(4-nitrophenyl)propan-1-amine
CID 83637269
[5-[2-(4-nitrophenyl)ethylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine
CID 102630527
1-methyl-4-[2-(4-nitrophenyl)ethyl]benzene
CID 70154715
ethane;1-nitro-4-propylbenzene
CID 123575523
1-(4-chloro-3-ethylpentyl)-4-nitrobenzene
CID 63459265
4-methyl-6-(4-nitrophenyl)hexan-3-ol
CID 63561837

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-nitrophenyl)ethylsulfanyl]butan-1-amine?
The IUPAC name of 3-[2-(4-nitrophenyl)ethylsulfanyl]butan-1-amine (CID 66228844) is 3-[2-(4-nitrophenyl)ethylsulfanyl]butan-1-amine.
What is the SMILES notation for 3-[2-(4-nitrophenyl)ethylsulfanyl]butan-1-amine?
The canonical SMILES for 3-[2-(4-nitrophenyl)ethylsulfanyl]butan-1-amine is CC(CCN)SCCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-[2-(4-nitrophenyl)ethylsulfanyl]butan-1-amine?
The InChIKey is QCIXCFSFJMUFML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S/c1-10(6-8-13)17-9-7-11-2-4-12(5-3-11)14(15)16/h2-5,10H,6-9,13H2,1H3.
What are the key properties of 3-[2-(4-nitrophenyl)ethylsulfanyl]butan-1-amine?
3-[2-(4-nitrophenyl)ethylsulfanyl]butan-1-amine has a molecular weight of 254.35 g/mol, XLogP of 2.61, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-nitrophenyl)ethylsulfanyl]butan-1-amine is sourced from PubChem (CID 66228844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).