2-(4-cyclopropylbutan-2-ylamino)-5-nitrobenzonitrile

C14H17N3O2 — CID 133480483

IUPAC2-(4-cyclopropylbutan-2-ylamino)-5-nitrobenzonitrile
SMILESCC(CCC1CC1)Nc1ccc([N+](=O)[O-])cc1C#N
InChIInChI=1S/C14H17N3O2/c1-10(2-3-11-4-5-11)16-14-7-6-13(17(18)19)8-12(14)9-15/h6-8,10-11,16H,2-5H2,1H3
InChIKeyOUFOKDIXWMUNOU-UHFFFAOYSA-N
MW259.31 g/mol
LogP3.46
Rot. Bonds6

About 2-(4-cyclopropylbutan-2-ylamino)-5-nitrobenzonitrile

2-(4-cyclopropylbutan-2-ylamino)-5-nitrobenzonitrile (PubChem CID 133480483) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 2-(4-cyclopropylbutan-2-ylamino)-5-nitrobenzonitrile.

Molecular Properties

Compound Name2-(4-cyclopropylbutan-2-ylamino)-5-nitrobenzonitrile
PubChem CID133480483
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name2-(4-cyclopropylbutan-2-ylamino)-5-nitrobenzonitrile
SMILESCC(CCC1CC1)Nc1ccc([N+](=O)[O-])cc1C#N
InChIInChI=1S/C14H17N3O2/c1-10(2-3-11-4-5-11)16-14-7-6-13(17(18)19)8-12(14)9-15/h6-8,10-11,16H,2-5H2,1H3
InChIKeyOUFOKDIXWMUNOU-UHFFFAOYSA-N
XLogP3.46
TPSA78.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-nitro-2-[[(2R)-pentan-2-yl]amino]benzonitrile
CID 29040916
2-(4-hydroxybutan-2-ylamino)-5-nitrobenzonitrile
CID 78997470
2-(hept-6-en-2-ylamino)-5-nitrobenzonitrile
CID 133436097
2-[(1-hydroxy-4-methylpentan-3-yl)amino]-5-nitrobenzonitrile
CID 103696561
2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-5-nitrobenzonitrile
CID 79246356
2-[(2-amino-1-cyclopentylethyl)amino]-5-nitrobenzonitrile
CID 106738095
2-[1-(3-fluorophenyl)propan-2-ylamino]-5-nitrobenzonitrile
CID 133307142
5-nitro-2-[[(1R)-1-phenylethyl]amino]benzonitrile
CID 7922994
2-[(1-hydroxy-4-methylpentan-2-yl)amino]-5-nitrobenzonitrile
CID 60565262
2-(1-aminohexan-2-ylamino)-5-nitrobenzonitrile
CID 80704522
2-[[(2R)-4-hydroxy-1-methylsulfanylbutan-2-yl]amino]-5-nitrobenzonitrile
CID 95775364
2-[[(1R)-1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)ethyl]amino]-5-nitrobenzonitrile
CID 97260629

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclopropylbutan-2-ylamino)-5-nitrobenzonitrile?
The IUPAC name of 2-(4-cyclopropylbutan-2-ylamino)-5-nitrobenzonitrile (CID 133480483) is 2-(4-cyclopropylbutan-2-ylamino)-5-nitrobenzonitrile.
What is the SMILES notation for 2-(4-cyclopropylbutan-2-ylamino)-5-nitrobenzonitrile?
The canonical SMILES for 2-(4-cyclopropylbutan-2-ylamino)-5-nitrobenzonitrile is CC(CCC1CC1)Nc1ccc([N+](=O)[O-])cc1C#N.
What is the InChIKey of 2-(4-cyclopropylbutan-2-ylamino)-5-nitrobenzonitrile?
The InChIKey is OUFOKDIXWMUNOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-10(2-3-11-4-5-11)16-14-7-6-13(17(18)19)8-12(14)9-15/h6-8,10-11,16H,2-5H2,1H3.
What are the key properties of 2-(4-cyclopropylbutan-2-ylamino)-5-nitrobenzonitrile?
2-(4-cyclopropylbutan-2-ylamino)-5-nitrobenzonitrile has a molecular weight of 259.31 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclopropylbutan-2-ylamino)-5-nitrobenzonitrile is sourced from PubChem (CID 133480483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).