3-N-butyl-5-nitrobenzene-1,3-diamine

C10H15N3O2 — CID 80785572

IUPAC3-N-butyl-5-nitrobenzene-1,3-diamine
SMILESCCCCNc1cc(N)cc([N+](=O)[O-])c1
InChIInChI=1S/C10H15N3O2/c1-2-3-4-12-9-5-8(11)6-10(7-9)13(14)15/h5-7,12H,2-4,11H2,1H3
InChIKeyXHKPICPDNUYJKN-UHFFFAOYSA-N
MW209.25 g/mol
LogP2.39
Rot. Bonds5

About 3-N-butyl-5-nitrobenzene-1,3-diamine

3-N-butyl-5-nitrobenzene-1,3-diamine (PubChem CID 80785572) has the molecular formula C10H15N3O2 and a molecular weight of 209.25 g/mol. Its IUPAC name is 3-N-butyl-5-nitrobenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-butyl-5-nitrobenzene-1,3-diamine
PubChem CID80785572
Molecular FormulaC10H15N3O2
Molecular Weight209.25 g/mol
Exact Mass209.12
IUPAC Name3-N-butyl-5-nitrobenzene-1,3-diamine
SMILESCCCCNc1cc(N)cc([N+](=O)[O-])c1
InChIInChI=1S/C10H15N3O2/c1-2-3-4-12-9-5-8(11)6-10(7-9)13(14)15/h5-7,12H,2-4,11H2,1H3
InChIKeyXHKPICPDNUYJKN-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

3-(3-amino-5-nitroanilino)propan-1-ol
CID 80772379
3-(3-amino-5-nitroanilino)-N-methylpropanamide
CID 80819210
ethyl 3-(3-amino-5-nitroanilino)propanoate
CID 80817127
3-N-hexyl-1-N-methyl-5-nitrobenzene-1,3-diamine
CID 80835827
3-N-[2-[methyl(propan-2-yl)amino]ethyl]-5-nitrobenzene-1,3-diamine
CID 80832234
N-butyl-3-nitro-5-propan-2-yloxyaniline
CID 80722685
2-[(3-amino-5-nitroanilino)methyl]-2-ethylbutan-1-ol
CID 106258424
3-N-(4-methylpentyl)-5-nitro-1-N-propylbenzene-1,3-diamine
CID 80830944
3-methyl-5-nitro-N-(3-propoxypropyl)aniline
CID 112649379
N-(2-butoxyethyl)-3-fluoro-5-nitroaniline
CID 61176811
4-(3-amino-5-nitroanilino)-3-methylbutan-1-ol
CID 80851148
5-nitro-3-N-(2,2,3,3-tetrafluoropropyl)benzene-1,3-diamine
CID 114169910

Frequently Asked Questions

What is the IUPAC name of 3-N-butyl-5-nitrobenzene-1,3-diamine?
The IUPAC name of 3-N-butyl-5-nitrobenzene-1,3-diamine (CID 80785572) is 3-N-butyl-5-nitrobenzene-1,3-diamine.
What is the SMILES notation for 3-N-butyl-5-nitrobenzene-1,3-diamine?
The canonical SMILES for 3-N-butyl-5-nitrobenzene-1,3-diamine is CCCCNc1cc(N)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-N-butyl-5-nitrobenzene-1,3-diamine?
The InChIKey is XHKPICPDNUYJKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O2/c1-2-3-4-12-9-5-8(11)6-10(7-9)13(14)15/h5-7,12H,2-4,11H2,1H3.
What are the key properties of 3-N-butyl-5-nitrobenzene-1,3-diamine?
3-N-butyl-5-nitrobenzene-1,3-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 3-N-butyl-5-nitrobenzene-1,3-diamine is sourced from PubChem (CID 80785572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).