1-N-(4-tert-butylphenyl)-4-nitrobenzene-1,2-diamine

C16H19N3O2 — CID 62507780

IUPAC1-N-(4-tert-butylphenyl)-4-nitrobenzene-1,2-diamine
SMILESCC(C)(C)c1ccc(Nc2ccc([N+](=O)[O-])cc2N)cc1
InChIInChI=1S/C16H19N3O2/c1-16(2,3)11-4-6-12(7-5-11)18-15-9-8-13(19(20)21)10-14(15)17/h4-10,18H,17H2,1-3H3
InChIKeyNPUGMNCSZJHBPW-UHFFFAOYSA-N
MW285.35 g/mol
LogP4.22
Rot. Bonds3

About 1-N-(4-tert-butylphenyl)-4-nitrobenzene-1,2-diamine

1-N-(4-tert-butylphenyl)-4-nitrobenzene-1,2-diamine (PubChem CID 62507780) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is 1-N-(4-tert-butylphenyl)-4-nitrobenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-(4-tert-butylphenyl)-4-nitrobenzene-1,2-diamine
PubChem CID62507780
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Name1-N-(4-tert-butylphenyl)-4-nitrobenzene-1,2-diamine
SMILESCC(C)(C)c1ccc(Nc2ccc([N+](=O)[O-])cc2N)cc1
InChIInChI=1S/C16H19N3O2/c1-16(2,3)11-4-6-12(7-5-11)18-15-9-8-13(19(20)21)10-14(15)17/h4-10,18H,17H2,1-3H3
InChIKeyNPUGMNCSZJHBPW-UHFFFAOYSA-N
XLogP4.22
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

1-N-(4-methoxyphenyl)-4-nitrobenzene-1,2-diamine
CID 12643556
1-N-(3,5-dichlorophenyl)-4-nitrobenzene-1,2-diamine
CID 55079880
4-(2-amino-4-nitroanilino)benzene-1,2-dicarbonitrile
CID 107787174
ethyl 4-(2-amino-4-nitroanilino)benzoate
CID 54442063
4-nitro-1-N-(3,4,5-trifluorophenyl)benzene-1,2-diamine
CID 62809315
1-N-(4-bromo-3-methoxyphenyl)-4-nitrobenzene-1,2-diamine
CID 82857866
1-N-(4-fluoro-2-methylphenyl)-4-nitrobenzene-1,2-diamine
CID 55079971
2-hydrazinyl-5-nitroaniline
CID 130769325
1-N-(2-fluorophenyl)-4-nitrobenzene-1,2-diamine
CID 55079927
1-N-(2-bromo-5-methylphenyl)-4-nitrobenzene-1,2-diamine
CID 82761474
1-N-(5-fluoro-2-methylphenyl)-4-nitrobenzene-1,2-diamine
CID 55079970
1-N-(4-methoxy-2-methylphenyl)-4-nitrobenzene-1,2-diamine
CID 62867874

Frequently Asked Questions

What is the IUPAC name of 1-N-(4-tert-butylphenyl)-4-nitrobenzene-1,2-diamine?
The IUPAC name of 1-N-(4-tert-butylphenyl)-4-nitrobenzene-1,2-diamine (CID 62507780) is 1-N-(4-tert-butylphenyl)-4-nitrobenzene-1,2-diamine.
What is the SMILES notation for 1-N-(4-tert-butylphenyl)-4-nitrobenzene-1,2-diamine?
The canonical SMILES for 1-N-(4-tert-butylphenyl)-4-nitrobenzene-1,2-diamine is CC(C)(C)c1ccc(Nc2ccc([N+](=O)[O-])cc2N)cc1.
What is the InChIKey of 1-N-(4-tert-butylphenyl)-4-nitrobenzene-1,2-diamine?
The InChIKey is NPUGMNCSZJHBPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2/c1-16(2,3)11-4-6-12(7-5-11)18-15-9-8-13(19(20)21)10-14(15)17/h4-10,18H,17H2,1-3H3.
What are the key properties of 1-N-(4-tert-butylphenyl)-4-nitrobenzene-1,2-diamine?
1-N-(4-tert-butylphenyl)-4-nitrobenzene-1,2-diamine has a molecular weight of 285.35 g/mol, XLogP of 4.22, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(4-tert-butylphenyl)-4-nitrobenzene-1,2-diamine is sourced from PubChem (CID 62507780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).