5-nitro-3-N-(2,4,4-trimethylpentan-2-yl)benzene-1,3-diamine

C14H23N3O2 — CID 80812739

IUPAC5-nitro-3-N-(2,4,4-trimethylpentan-2-yl)benzene-1,3-diamine
SMILESCC(C)(C)CC(C)(C)Nc1cc(N)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H23N3O2/c1-13(2,3)9-14(4,5)16-11-6-10(15)7-12(8-11)17(18)19/h6-8,16H,9,15H2,1-5H3
InChIKeyZKBRXFRJFYYTFO-UHFFFAOYSA-N
MW265.36 g/mol
LogP3.80
Rot. Bonds4

About 5-nitro-3-N-(2,4,4-trimethylpentan-2-yl)benzene-1,3-diamine

5-nitro-3-N-(2,4,4-trimethylpentan-2-yl)benzene-1,3-diamine (PubChem CID 80812739) has the molecular formula C14H23N3O2 and a molecular weight of 265.36 g/mol. Its IUPAC name is 5-nitro-3-N-(2,4,4-trimethylpentan-2-yl)benzene-1,3-diamine.

Molecular Properties

Compound Name5-nitro-3-N-(2,4,4-trimethylpentan-2-yl)benzene-1,3-diamine
PubChem CID80812739
Molecular FormulaC14H23N3O2
Molecular Weight265.36 g/mol
Exact Mass265.18
IUPAC Name5-nitro-3-N-(2,4,4-trimethylpentan-2-yl)benzene-1,3-diamine
SMILESCC(C)(C)CC(C)(C)Nc1cc(N)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H23N3O2/c1-13(2,3)9-14(4,5)16-11-6-10(15)7-12(8-11)17(18)19/h6-8,16H,9,15H2,1-5H3
InChIKeyZKBRXFRJFYYTFO-UHFFFAOYSA-N
XLogP3.80
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 53.80
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

2-(3-amino-5-nitroanilino)-2-ethylpropane-1,3-diol
CID 107868534
3-N-butyl-5-nitrobenzene-1,3-diamine
CID 80785572
3-(3-amino-5-nitroanilino)-N-methylpropanamide
CID 80819210
2-[(3-amino-5-nitroanilino)methyl]-2-ethylbutan-1-ol
CID 106258424
3-(3-amino-5-nitroanilino)propan-1-ol
CID 80772379
3-N-(2-methylbutan-2-yl)-5-nitro-1-N-propylbenzene-1,3-diamine
CID 80768062
5-nitro-3-N-(2,2,3,3-tetrafluoropropyl)benzene-1,3-diamine
CID 114169910
tert-butyl N-(3-amino-5-nitrophenyl)carbamate
CID 118491345
3-N-[2-[methyl(propan-2-yl)amino]ethyl]-5-nitrobenzene-1,3-diamine
CID 80832234
4-(3-amino-5-nitroanilino)-3-methylbutan-1-ol
CID 80851148
ethyl 3-(3-amino-5-nitroanilino)propanoate
CID 80817127
3-(3-amino-5-nitroanilino)-2-hydroxypropanamide
CID 106178890

Frequently Asked Questions

What is the IUPAC name of 5-nitro-3-N-(2,4,4-trimethylpentan-2-yl)benzene-1,3-diamine?
The IUPAC name of 5-nitro-3-N-(2,4,4-trimethylpentan-2-yl)benzene-1,3-diamine (CID 80812739) is 5-nitro-3-N-(2,4,4-trimethylpentan-2-yl)benzene-1,3-diamine.
What is the SMILES notation for 5-nitro-3-N-(2,4,4-trimethylpentan-2-yl)benzene-1,3-diamine?
The canonical SMILES for 5-nitro-3-N-(2,4,4-trimethylpentan-2-yl)benzene-1,3-diamine is CC(C)(C)CC(C)(C)Nc1cc(N)cc([N+](=O)[O-])c1.
What is the InChIKey of 5-nitro-3-N-(2,4,4-trimethylpentan-2-yl)benzene-1,3-diamine?
The InChIKey is ZKBRXFRJFYYTFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2/c1-13(2,3)9-14(4,5)16-11-6-10(15)7-12(8-11)17(18)19/h6-8,16H,9,15H2,1-5H3.
What are the key properties of 5-nitro-3-N-(2,4,4-trimethylpentan-2-yl)benzene-1,3-diamine?
5-nitro-3-N-(2,4,4-trimethylpentan-2-yl)benzene-1,3-diamine has a molecular weight of 265.36 g/mol, XLogP of 3.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-3-N-(2,4,4-trimethylpentan-2-yl)benzene-1,3-diamine is sourced from PubChem (CID 80812739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).