4-[4-(dimethylamino)phenyl]-3-nitrobenzene-1,2-diamine

C14H16N4O2 — CID 141048025

IUPAC4-[4-(dimethylamino)phenyl]-3-nitrobenzene-1,2-diamine
SMILESCN(C)c1ccc(-c2ccc(N)c(N)c2[N+](=O)[O-])cc1
InChIInChI=1S/C14H16N4O2/c1-17(2)10-5-3-9(4-6-10)11-7-8-12(15)13(16)14(11)18(19)20/h3-8H,15-16H2,1-2H3
InChIKeyUZXMELQKYSXFII-UHFFFAOYSA-N
MW272.31 g/mol
LogP2.49
Rot. Bonds3

About 4-[4-(dimethylamino)phenyl]-3-nitrobenzene-1,2-diamine

4-[4-(dimethylamino)phenyl]-3-nitrobenzene-1,2-diamine (PubChem CID 141048025) has the molecular formula C14H16N4O2 and a molecular weight of 272.31 g/mol. Its IUPAC name is 4-[4-(dimethylamino)phenyl]-3-nitrobenzene-1,2-diamine.

Molecular Properties

Compound Name4-[4-(dimethylamino)phenyl]-3-nitrobenzene-1,2-diamine
PubChem CID141048025
Molecular FormulaC14H16N4O2
Molecular Weight272.31 g/mol
Exact Mass272.13
IUPAC Name4-[4-(dimethylamino)phenyl]-3-nitrobenzene-1,2-diamine
SMILESCN(C)c1ccc(-c2ccc(N)c(N)c2[N+](=O)[O-])cc1
InChIInChI=1S/C14H16N4O2/c1-17(2)10-5-3-9(4-6-10)11-7-8-12(15)13(16)14(11)18(19)20/h3-8H,15-16H2,1-2H3
InChIKeyUZXMELQKYSXFII-UHFFFAOYSA-N
XLogP2.49
TPSA98.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 52.49
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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Frequently Asked Questions

What is the IUPAC name of 4-[4-(dimethylamino)phenyl]-3-nitrobenzene-1,2-diamine?
The IUPAC name of 4-[4-(dimethylamino)phenyl]-3-nitrobenzene-1,2-diamine (CID 141048025) is 4-[4-(dimethylamino)phenyl]-3-nitrobenzene-1,2-diamine.
What is the SMILES notation for 4-[4-(dimethylamino)phenyl]-3-nitrobenzene-1,2-diamine?
The canonical SMILES for 4-[4-(dimethylamino)phenyl]-3-nitrobenzene-1,2-diamine is CN(C)c1ccc(-c2ccc(N)c(N)c2[N+](=O)[O-])cc1.
What is the InChIKey of 4-[4-(dimethylamino)phenyl]-3-nitrobenzene-1,2-diamine?
The InChIKey is UZXMELQKYSXFII-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2/c1-17(2)10-5-3-9(4-6-10)11-7-8-12(15)13(16)14(11)18(19)20/h3-8H,15-16H2,1-2H3.
What are the key properties of 4-[4-(dimethylamino)phenyl]-3-nitrobenzene-1,2-diamine?
4-[4-(dimethylamino)phenyl]-3-nitrobenzene-1,2-diamine has a molecular weight of 272.31 g/mol, XLogP of 2.49, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(dimethylamino)phenyl]-3-nitrobenzene-1,2-diamine is sourced from PubChem (CID 141048025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).