1-N-butyl-4-nitrobenzene-1,2-diamine

C10H15N3O2 — CID 15327518

IUPAC1-N-butyl-4-nitrobenzene-1,2-diamine
SMILESCCCCNc1ccc([N+](=O)[O-])cc1N
InChIInChI=1S/C10H15N3O2/c1-2-3-6-12-10-5-4-8(13(14)15)7-9(10)11/h4-5,7,12H,2-3,6,11H2,1H3
InChIKeyWRNWUAHWOQWFTM-UHFFFAOYSA-N
MW209.25 g/mol
LogP2.39
Rot. Bonds5

About 1-N-butyl-4-nitrobenzene-1,2-diamine

1-N-butyl-4-nitrobenzene-1,2-diamine (PubChem CID 15327518) has the molecular formula C10H15N3O2 and a molecular weight of 209.25 g/mol. Its IUPAC name is 1-N-butyl-4-nitrobenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-butyl-4-nitrobenzene-1,2-diamine
PubChem CID15327518
Molecular FormulaC10H15N3O2
Molecular Weight209.25 g/mol
Exact Mass209.12
IUPAC Name1-N-butyl-4-nitrobenzene-1,2-diamine
SMILESCCCCNc1ccc([N+](=O)[O-])cc1N
InChIInChI=1S/C10H15N3O2/c1-2-3-6-12-10-5-4-8(13(14)15)7-9(10)11/h4-5,7,12H,2-3,6,11H2,1H3
InChIKeyWRNWUAHWOQWFTM-UHFFFAOYSA-N
XLogP2.39
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.25
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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'}

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Related Compounds

1-N-(4-methylpentyl)-4-nitrobenzene-1,2-diamine
CID 63003028
N-butyl-2-ethylsulfonyl-4-nitroaniline
CID 165086267
N-butyl-2-methoxy-4-nitroaniline
CID 43720101
2-(butylamino)-N-methyl-5-nitrobenzenesulfonamide
CID 155168019
3-(2-amino-4-nitroanilino)-N-butan-2-ylpropanamide
CID 62508465
2-iodo-4-nitro-N-octylaniline
CID 115568882
N-heptyl-2-methyl-5-nitroaniline
CID 43718518
2-methyl-5-nitro-N-octylaniline
CID 43718449
2-fluoro-5-nitro-N-pentylaniline
CID 43718990
1-N-[2-(4-fluorophenyl)ethyl]-4-nitrobenzene-1,2-diamine
CID 62507280
5-nitro-2-(pentylamino)benzoic acid
CID 29269659
4-nitro-2-(pentylamino)benzenesulfonamide
CID 133462528

Frequently Asked Questions

What is the IUPAC name of 1-N-butyl-4-nitrobenzene-1,2-diamine?
The IUPAC name of 1-N-butyl-4-nitrobenzene-1,2-diamine (CID 15327518) is 1-N-butyl-4-nitrobenzene-1,2-diamine.
What is the SMILES notation for 1-N-butyl-4-nitrobenzene-1,2-diamine?
The canonical SMILES for 1-N-butyl-4-nitrobenzene-1,2-diamine is CCCCNc1ccc([N+](=O)[O-])cc1N.
What is the InChIKey of 1-N-butyl-4-nitrobenzene-1,2-diamine?
The InChIKey is WRNWUAHWOQWFTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O2/c1-2-3-6-12-10-5-4-8(13(14)15)7-9(10)11/h4-5,7,12H,2-3,6,11H2,1H3.
What are the key properties of 1-N-butyl-4-nitrobenzene-1,2-diamine?
1-N-butyl-4-nitrobenzene-1,2-diamine has a molecular weight of 209.25 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-butyl-4-nitrobenzene-1,2-diamine is sourced from PubChem (CID 15327518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).