4-[4-(2-aminoethyl)-2-nitrophenyl]sulfanylaniline

C14H15N3O2S — CID 170868573

IUPAC4-[4-(2-aminoethyl)-2-nitrophenyl]sulfanylaniline
SMILESNCCc1ccc(Sc2ccc(N)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H15N3O2S/c15-8-7-10-1-6-14(13(9-10)17(18)19)20-12-4-2-11(16)3-5-12/h1-6,9H,7-8,15-16H2
InChIKeyBCVXGFMNSWKMHT-UHFFFAOYSA-N
MW289.36 g/mol
LogP2.83
Rot. Bonds5

About 4-[4-(2-aminoethyl)-2-nitrophenyl]sulfanylaniline

4-[4-(2-aminoethyl)-2-nitrophenyl]sulfanylaniline (PubChem CID 170868573) has the molecular formula C14H15N3O2S and a molecular weight of 289.36 g/mol. Its IUPAC name is 4-[4-(2-aminoethyl)-2-nitrophenyl]sulfanylaniline.

Molecular Properties

Compound Name4-[4-(2-aminoethyl)-2-nitrophenyl]sulfanylaniline
PubChem CID170868573
Molecular FormulaC14H15N3O2S
Molecular Weight289.36 g/mol
Exact Mass289.09
IUPAC Name4-[4-(2-aminoethyl)-2-nitrophenyl]sulfanylaniline
SMILESNCCc1ccc(Sc2ccc(N)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H15N3O2S/c15-8-7-10-1-6-14(13(9-10)17(18)19)20-12-4-2-11(16)3-5-12/h1-6,9H,7-8,15-16H2
InChIKeyBCVXGFMNSWKMHT-UHFFFAOYSA-N
XLogP2.83
TPSA95.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

3-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]propan-1-amine
CID 170878239
4-(4-chlorophenyl)sulfanyl-3-nitroaniline
CID 15580151
2-(4-fluoro-3-nitrophenyl)ethanamine;hydrochloride
CID 178200982
3-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)propan-1-amine
CID 170878814
[4-(2-nitrophenyl)sulfanylphenyl]methanamine
CID 63807472
4-ethyl-1-(4-methoxyphenyl)sulfanyl-2-nitrobenzene
CID 91879140
4-[4-(carboxymethyl)-2-nitrophenyl]sulfanylbenzoic acid
CID 91878660
4-(4-hydroxyphenyl)sulfanyl-3-nitrophenol
CID 67040361
2-(3-nitro-4-pyrrolidin-1-ylphenyl)ethanamine
CID 170868552
2-[4-(4-hydroxy-2-nitrophenyl)sulfanylphenyl]acetic acid
CID 91879777
1-(4-chlorophenyl)sulfanyl-4-methyl-2-nitrobenzene
CID 91875621
4-chloro-1-(4-iodophenyl)sulfanyl-2-nitrobenzene
CID 91876729

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-aminoethyl)-2-nitrophenyl]sulfanylaniline?
The IUPAC name of 4-[4-(2-aminoethyl)-2-nitrophenyl]sulfanylaniline (CID 170868573) is 4-[4-(2-aminoethyl)-2-nitrophenyl]sulfanylaniline.
What is the SMILES notation for 4-[4-(2-aminoethyl)-2-nitrophenyl]sulfanylaniline?
The canonical SMILES for 4-[4-(2-aminoethyl)-2-nitrophenyl]sulfanylaniline is NCCc1ccc(Sc2ccc(N)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[4-(2-aminoethyl)-2-nitrophenyl]sulfanylaniline?
The InChIKey is BCVXGFMNSWKMHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2S/c15-8-7-10-1-6-14(13(9-10)17(18)19)20-12-4-2-11(16)3-5-12/h1-6,9H,7-8,15-16H2.
What are the key properties of 4-[4-(2-aminoethyl)-2-nitrophenyl]sulfanylaniline?
4-[4-(2-aminoethyl)-2-nitrophenyl]sulfanylaniline has a molecular weight of 289.36 g/mol, XLogP of 2.83, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-aminoethyl)-2-nitrophenyl]sulfanylaniline is sourced from PubChem (CID 170868573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).