5-[3-(dimethylamino)butanimidoyl]-2-nitroaniline

C12H18N4O2 — CID 174464964

IUPAC5-[3-(dimethylamino)butanimidoyl]-2-nitroaniline
SMILES[H]/N=C(\CC(C)N(C)C)c1ccc([N+](=O)[O-])c(N)c1
InChIInChI=1S/C12H18N4O2/c1-8(15(2)3)6-10(13)9-4-5-12(16(17)18)11(14)7-9/h4-5,7-8,13H,6,14H2,1-3H3/b13-10+
InChIKeyRGFHVSKSDFXTLM-JLHYYAGUSA-N
MW250.30 g/mol
LogP1.89
Rot. Bonds5

About 5-[3-(dimethylamino)butanimidoyl]-2-nitroaniline

5-[3-(dimethylamino)butanimidoyl]-2-nitroaniline (PubChem CID 174464964) has the molecular formula C12H18N4O2 and a molecular weight of 250.30 g/mol. Its IUPAC name is 5-[3-(dimethylamino)butanimidoyl]-2-nitroaniline.

Molecular Properties

Compound Name5-[3-(dimethylamino)butanimidoyl]-2-nitroaniline
PubChem CID174464964
Molecular FormulaC12H18N4O2
Molecular Weight250.30 g/mol
Exact Mass250.14
IUPAC Name5-[3-(dimethylamino)butanimidoyl]-2-nitroaniline
SMILES[H]/N=C(\CC(C)N(C)C)c1ccc([N+](=O)[O-])c(N)c1
InChIInChI=1S/C12H18N4O2/c1-8(15(2)3)6-10(13)9-4-5-12(16(17)18)11(14)7-9/h4-5,7-8,13H,6,14H2,1-3H3/b13-10+
InChIKeyRGFHVSKSDFXTLM-JLHYYAGUSA-N
XLogP1.89
TPSA96.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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

5-butanimidoyl-2-nitroaniline
CID 174476630
4-[3-(dimethylamino)butanimidoyl]-N'-hydroxybenzenecarboximidamide
CID 174515123
1-(3-amino-N-methyl-4-nitroanilino)propan-2-ol
CID 106751642
3-amino-N-ethyl-N-(2-ethylbutyl)-4-nitrobenzamide
CID 62681590
3-amino-N-(cyclopentylmethyl)-N-methyl-4-nitrobenzamide
CID 63656778
3-amino-N-cyclopropyl-N-ethyl-4-nitrobenzamide
CID 62683042
3-amino-N-(cyclohexylmethyl)-N-methyl-4-nitrobenzamide
CID 62681600
3-amino-N-[2-(diethylamino)ethyl]-4-nitrobenzamide
CID 62682092
(3-amino-4-nitrophenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 115967044
4-amino-N-(1-hydroxypropan-2-yl)-N-methyl-3-nitrobenzamide
CID 109388408
3-amino-N-methyl-4-nitro-N-pentan-2-ylbenzenesulfonamide
CID 82846246
3-amino-N-methyl-N-(2-methylcyclohexyl)-4-nitrobenzamide
CID 62680515

Frequently Asked Questions

What is the IUPAC name of 5-[3-(dimethylamino)butanimidoyl]-2-nitroaniline?
The IUPAC name of 5-[3-(dimethylamino)butanimidoyl]-2-nitroaniline (CID 174464964) is 5-[3-(dimethylamino)butanimidoyl]-2-nitroaniline.
What is the SMILES notation for 5-[3-(dimethylamino)butanimidoyl]-2-nitroaniline?
The canonical SMILES for 5-[3-(dimethylamino)butanimidoyl]-2-nitroaniline is [H]/N=C(\CC(C)N(C)C)c1ccc([N+](=O)[O-])c(N)c1.
What is the InChIKey of 5-[3-(dimethylamino)butanimidoyl]-2-nitroaniline?
The InChIKey is RGFHVSKSDFXTLM-JLHYYAGUSA-N. The full InChI is InChI=1S/C12H18N4O2/c1-8(15(2)3)6-10(13)9-4-5-12(16(17)18)11(14)7-9/h4-5,7-8,13H,6,14H2,1-3H3/b13-10+.
What are the key properties of 5-[3-(dimethylamino)butanimidoyl]-2-nitroaniline?
5-[3-(dimethylamino)butanimidoyl]-2-nitroaniline has a molecular weight of 250.30 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(dimethylamino)butanimidoyl]-2-nitroaniline is sourced from PubChem (CID 174464964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).