N-(1-cyclobutylpropan-2-yl)-4-methyl-2-nitroaniline

C14H20N2O2 — CID 113489778

IUPACN-(1-cyclobutylpropan-2-yl)-4-methyl-2-nitroaniline
SMILESCc1ccc(NC(C)CC2CCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H20N2O2/c1-10-6-7-13(14(8-10)16(17)18)15-11(2)9-12-4-3-5-12/h6-8,11-12,15H,3-5,9H2,1-2H3
InChIKeyNQOUCEGQPDALKJ-UHFFFAOYSA-N
MW248.33 g/mol
LogP3.89
Rot. Bonds5

About N-(1-cyclobutylpropan-2-yl)-4-methyl-2-nitroaniline

N-(1-cyclobutylpropan-2-yl)-4-methyl-2-nitroaniline (PubChem CID 113489778) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is N-(1-cyclobutylpropan-2-yl)-4-methyl-2-nitroaniline.

Molecular Properties

Compound NameN-(1-cyclobutylpropan-2-yl)-4-methyl-2-nitroaniline
PubChem CID113489778
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC NameN-(1-cyclobutylpropan-2-yl)-4-methyl-2-nitroaniline
SMILESCc1ccc(NC(C)CC2CCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H20N2O2/c1-10-6-7-13(14(8-10)16(17)18)15-11(2)9-12-4-3-5-12/h6-8,11-12,15H,3-5,9H2,1-2H3
InChIKeyNQOUCEGQPDALKJ-UHFFFAOYSA-N
XLogP3.89
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of N-(1-cyclobutylpropan-2-yl)-4-methyl-2-nitroaniline?
The IUPAC name of N-(1-cyclobutylpropan-2-yl)-4-methyl-2-nitroaniline (CID 113489778) is N-(1-cyclobutylpropan-2-yl)-4-methyl-2-nitroaniline.
What is the SMILES notation for N-(1-cyclobutylpropan-2-yl)-4-methyl-2-nitroaniline?
The canonical SMILES for N-(1-cyclobutylpropan-2-yl)-4-methyl-2-nitroaniline is Cc1ccc(NC(C)CC2CCC2)c([N+](=O)[O-])c1.
What is the InChIKey of N-(1-cyclobutylpropan-2-yl)-4-methyl-2-nitroaniline?
The InChIKey is NQOUCEGQPDALKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-10-6-7-13(14(8-10)16(17)18)15-11(2)9-12-4-3-5-12/h6-8,11-12,15H,3-5,9H2,1-2H3.
What are the key properties of N-(1-cyclobutylpropan-2-yl)-4-methyl-2-nitroaniline?
N-(1-cyclobutylpropan-2-yl)-4-methyl-2-nitroaniline has a molecular weight of 248.33 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyclobutylpropan-2-yl)-4-methyl-2-nitroaniline is sourced from PubChem (CID 113489778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).