2-[2-(4-nitroanilino)ethyl]benzene-1,4-diamine

C14H16N4O2 — CID 154375395

IUPAC2-[2-(4-nitroanilino)ethyl]benzene-1,4-diamine
SMILESNc1ccc(N)c(CCNc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C14H16N4O2/c15-11-1-6-14(16)10(9-11)7-8-17-12-2-4-13(5-3-12)18(19)20/h1-6,9,17H,7-8,15-16H2
InChIKeyXUYODRDXPQLFOD-UHFFFAOYSA-N
MW272.31 g/mol
LogP2.41
Rot. Bonds5

About 2-[2-(4-nitroanilino)ethyl]benzene-1,4-diamine

2-[2-(4-nitroanilino)ethyl]benzene-1,4-diamine (PubChem CID 154375395) has the molecular formula C14H16N4O2 and a molecular weight of 272.31 g/mol. Its IUPAC name is 2-[2-(4-nitroanilino)ethyl]benzene-1,4-diamine.

Molecular Properties

Compound Name2-[2-(4-nitroanilino)ethyl]benzene-1,4-diamine
PubChem CID154375395
Molecular FormulaC14H16N4O2
Molecular Weight272.31 g/mol
Exact Mass272.13
IUPAC Name2-[2-(4-nitroanilino)ethyl]benzene-1,4-diamine
SMILESNc1ccc(N)c(CCNc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C14H16N4O2/c15-11-1-6-14(16)10(9-11)7-8-17-12-2-4-13(5-3-12)18(19)20/h1-6,9,17H,7-8,15-16H2
InChIKeyXUYODRDXPQLFOD-UHFFFAOYSA-N
XLogP2.41
TPSA107.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 52.41
H-Bond Donors ≤ 53
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

4-[2-(4-nitroanilino)ethoxy]aniline
CID 63237676
O-[2-(4-nitroanilino)ethyl]hydroxylamine
CID 69258723
4-nitro-N-[2-[2-(4-nitroanilino)ethylsulfanyl]ethyl]aniline
CID 58794858
N'-(4-nitrophenyl)butane-1,4-diamine;hydrochloride
CID 11817436
N-(3-chloropropyl)-4-nitroaniline
CID 91619861
4-nitro-2-propylaniline
CID 21492038
N-(3,3-dimethylbutyl)-4-nitroaniline
CID 60759785
4-nitro-N-(2-thiophen-2-ylethyl)aniline
CID 23104820
4-nitro-2-(2,2,2-trifluoroethyl)aniline
CID 21397755
1-N-[2-(4-fluorophenyl)ethyl]-4-nitrobenzene-1,2-diamine
CID 62507280
N-(4-nitrophenyl)-N'-pentan-3-ylethane-1,2-diamine
CID 18522688
N-[2-(cyclopenten-1-yl)ethyl]-4-nitroaniline
CID 103844182

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-nitroanilino)ethyl]benzene-1,4-diamine?
The IUPAC name of 2-[2-(4-nitroanilino)ethyl]benzene-1,4-diamine (CID 154375395) is 2-[2-(4-nitroanilino)ethyl]benzene-1,4-diamine.
What is the SMILES notation for 2-[2-(4-nitroanilino)ethyl]benzene-1,4-diamine?
The canonical SMILES for 2-[2-(4-nitroanilino)ethyl]benzene-1,4-diamine is Nc1ccc(N)c(CCNc2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of 2-[2-(4-nitroanilino)ethyl]benzene-1,4-diamine?
The InChIKey is XUYODRDXPQLFOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2/c15-11-1-6-14(16)10(9-11)7-8-17-12-2-4-13(5-3-12)18(19)20/h1-6,9,17H,7-8,15-16H2.
What are the key properties of 2-[2-(4-nitroanilino)ethyl]benzene-1,4-diamine?
2-[2-(4-nitroanilino)ethyl]benzene-1,4-diamine has a molecular weight of 272.31 g/mol, XLogP of 2.41, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-nitroanilino)ethyl]benzene-1,4-diamine is sourced from PubChem (CID 154375395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).