4-N-(3-nitro-5-propan-2-yloxyphenyl)benzene-1,4-diamine

C15H17N3O3 — CID 80743530

IUPAC4-N-(3-nitro-5-propan-2-yloxyphenyl)benzene-1,4-diamine
SMILESCC(C)Oc1cc(Nc2ccc(N)cc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H17N3O3/c1-10(2)21-15-8-13(7-14(9-15)18(19)20)17-12-5-3-11(16)4-6-12/h3-10,17H,16H2,1-2H3
InChIKeyAHQDZOCGPWROTI-UHFFFAOYSA-N
MW287.32 g/mol
LogP3.71
Rot. Bonds5

About 4-N-(3-nitro-5-propan-2-yloxyphenyl)benzene-1,4-diamine

4-N-(3-nitro-5-propan-2-yloxyphenyl)benzene-1,4-diamine (PubChem CID 80743530) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is 4-N-(3-nitro-5-propan-2-yloxyphenyl)benzene-1,4-diamine.

Molecular Properties

Compound Name4-N-(3-nitro-5-propan-2-yloxyphenyl)benzene-1,4-diamine
PubChem CID80743530
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Name4-N-(3-nitro-5-propan-2-yloxyphenyl)benzene-1,4-diamine
SMILESCC(C)Oc1cc(Nc2ccc(N)cc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H17N3O3/c1-10(2)21-15-8-13(7-14(9-15)18(19)20)17-12-5-3-11(16)4-6-12/h3-10,17H,16H2,1-2H3
InChIKeyAHQDZOCGPWROTI-UHFFFAOYSA-N
XLogP3.71
TPSA90.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-N-(3-nitro-5-propan-2-yloxyphenyl)benzene-1,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-ethyl-3-nitro-5-propan-2-yloxyaniline
CID 80721910
2,5-dimethyl-N-(3-nitro-5-propan-2-yloxyphenyl)pyrrol-1-amine
CID 80732162
2-(3-nitro-5-propan-2-yloxyanilino)acetamide
CID 80722203
N-(4-methylpentan-2-yl)-3-nitro-5-propan-2-yloxyaniline
CID 80724491
N-[1-(4-aminophenyl)ethyl]-3-methoxy-5-nitroaniline
CID 116650541
N-butyl-3-nitro-5-propan-2-yloxyaniline
CID 80722685
N-(1-methoxypropan-2-yl)-3-nitro-5-propan-2-yloxyaniline
CID 80722068
N-(2,2-dimethylbutyl)-3-nitro-5-propan-2-yloxyaniline
CID 103462392
2-ethyl-1-N-(3-nitro-5-propan-2-yloxyphenyl)butane-1,2-diamine
CID 115306241
1,3-dimethyl-N-(3-nitro-5-propan-2-yloxyphenyl)pyrazol-4-amine
CID 102805986
N,2-dimethyl-N'-(3-nitro-5-propan-2-yloxyphenyl)propane-1,3-diamine
CID 115303118
N',N'-dimethyl-N-(3-nitro-5-propan-2-yloxyphenyl)ethane-1,2-diamine
CID 80721618

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-nitro-5-propan-2-yloxyphenyl)benzene-1,4-diamine?
The IUPAC name of 4-N-(3-nitro-5-propan-2-yloxyphenyl)benzene-1,4-diamine (CID 80743530) is 4-N-(3-nitro-5-propan-2-yloxyphenyl)benzene-1,4-diamine.
What is the SMILES notation for 4-N-(3-nitro-5-propan-2-yloxyphenyl)benzene-1,4-diamine?
The canonical SMILES for 4-N-(3-nitro-5-propan-2-yloxyphenyl)benzene-1,4-diamine is CC(C)Oc1cc(Nc2ccc(N)cc2)cc([N+](=O)[O-])c1.
What is the InChIKey of 4-N-(3-nitro-5-propan-2-yloxyphenyl)benzene-1,4-diamine?
The InChIKey is AHQDZOCGPWROTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3/c1-10(2)21-15-8-13(7-14(9-15)18(19)20)17-12-5-3-11(16)4-6-12/h3-10,17H,16H2,1-2H3.
What are the key properties of 4-N-(3-nitro-5-propan-2-yloxyphenyl)benzene-1,4-diamine?
4-N-(3-nitro-5-propan-2-yloxyphenyl)benzene-1,4-diamine has a molecular weight of 287.32 g/mol, XLogP of 3.71, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-nitro-5-propan-2-yloxyphenyl)benzene-1,4-diamine is sourced from PubChem (CID 80743530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).