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

C15H17N3O2 — CID 106751342

IUPAC4-nitro-1-N-(4-propan-2-ylphenyl)benzene-1,3-diamine
SMILESCC(C)c1ccc(Nc2ccc([N+](=O)[O-])c(N)c2)cc1
InChIInChI=1S/C15H17N3O2/c1-10(2)11-3-5-12(6-4-11)17-13-7-8-15(18(19)20)14(16)9-13/h3-10,17H,16H2,1-2H3
InChIKeyPCJZABBHLNPXHO-UHFFFAOYSA-N
MW271.32 g/mol
LogP4.04
Rot. Bonds4

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

4-nitro-1-N-(4-propan-2-ylphenyl)benzene-1,3-diamine (PubChem CID 106751342) has the molecular formula C15H17N3O2 and a molecular weight of 271.32 g/mol. Its IUPAC name is 4-nitro-1-N-(4-propan-2-ylphenyl)benzene-1,3-diamine.

Molecular Properties

Compound Name4-nitro-1-N-(4-propan-2-ylphenyl)benzene-1,3-diamine
PubChem CID106751342
Molecular FormulaC15H17N3O2
Molecular Weight271.32 g/mol
Exact Mass271.13
IUPAC Name4-nitro-1-N-(4-propan-2-ylphenyl)benzene-1,3-diamine
SMILESCC(C)c1ccc(Nc2ccc([N+](=O)[O-])c(N)c2)cc1
InChIInChI=1S/C15H17N3O2/c1-10(2)11-3-5-12(6-4-11)17-13-7-8-15(18(19)20)14(16)9-13/h3-10,17H,16H2,1-2H3
InChIKeyPCJZABBHLNPXHO-UHFFFAOYSA-N
XLogP4.04
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 54.04
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-naphthalen-2-yl-4-nitrobenzene-1,3-diamine
CID 106751534
2-nitro-5-(4-propan-2-ylphenoxy)aniline
CID 106751963
1-N-(1-methylpyrazol-4-yl)-4-nitrobenzene-1,3-diamine
CID 106748992
1-N-[4-(2-aminoethoxy)phenyl]-4-nitrobenzene-1,3-diamine
CID 106749983
1-N-(3-fluoro-4-methoxyphenyl)-4-nitrobenzene-1,3-diamine
CID 106751443
1-N-(1-cyclopropylethyl)-4-nitrobenzene-1,3-diamine
CID 106748983
4-nitro-3-(4-propan-2-ylanilino)benzoic acid
CID 155290351
1-N,4-N-bis(4-propan-2-ylphenyl)benzene-1,4-diamine
CID 71359938
1-N-(4-methylpentyl)-4-nitrobenzene-1,3-diamine
CID 106749084
3-(3-amino-4-nitroanilino)butan-1-ol
CID 106749525
1-N-(4-bromo-2,3-dichlorophenyl)-4-nitrobenzene-1,3-diamine
CID 107794769
1-N-(2-methoxyphenyl)-4-nitrobenzene-1,3-diamine
CID 106751307

Frequently Asked Questions

What is the IUPAC name of 4-nitro-1-N-(4-propan-2-ylphenyl)benzene-1,3-diamine?
The IUPAC name of 4-nitro-1-N-(4-propan-2-ylphenyl)benzene-1,3-diamine (CID 106751342) is 4-nitro-1-N-(4-propan-2-ylphenyl)benzene-1,3-diamine.
What is the SMILES notation for 4-nitro-1-N-(4-propan-2-ylphenyl)benzene-1,3-diamine?
The canonical SMILES for 4-nitro-1-N-(4-propan-2-ylphenyl)benzene-1,3-diamine is CC(C)c1ccc(Nc2ccc([N+](=O)[O-])c(N)c2)cc1.
What is the InChIKey of 4-nitro-1-N-(4-propan-2-ylphenyl)benzene-1,3-diamine?
The InChIKey is PCJZABBHLNPXHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2/c1-10(2)11-3-5-12(6-4-11)17-13-7-8-15(18(19)20)14(16)9-13/h3-10,17H,16H2,1-2H3.
What are the key properties of 4-nitro-1-N-(4-propan-2-ylphenyl)benzene-1,3-diamine?
4-nitro-1-N-(4-propan-2-ylphenyl)benzene-1,3-diamine has a molecular weight of 271.32 g/mol, XLogP of 4.04, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-1-N-(4-propan-2-ylphenyl)benzene-1,3-diamine is sourced from PubChem (CID 106751342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).