1-(cyclobutylidenemethyl)-4-nitrobenzene;4-ethyl-2-methylaniline

C20H24N2O2 — CID 145267817

IUPAC1-(cyclobutylidenemethyl)-4-nitrobenzene;4-ethyl-2-methylaniline
SMILESCCc1ccc(N)c(C)c1.O=[N+]([O-])c1ccc(C=C2CCC2)cc1
InChIInChI=1S/C11H11NO2.C9H13N/c13-12(14)11-6-4-10(5-7-11)8-9-2-1-3-9;1-3-8-4-5-9(10)7(2)6-8/h4-8H,1-3H2;4-6H,3,10H2,1-2H3
InChIKeySQUXAYSSUASVCW-UHFFFAOYSA-N
MW324.42 g/mol
LogP5.30
Rot. Bonds3

About 1-(cyclobutylidenemethyl)-4-nitrobenzene;4-ethyl-2-methylaniline

1-(cyclobutylidenemethyl)-4-nitrobenzene;4-ethyl-2-methylaniline (PubChem CID 145267817) has the molecular formula C20H24N2O2 and a molecular weight of 324.42 g/mol. Its IUPAC name is 1-(cyclobutylidenemethyl)-4-nitrobenzene;4-ethyl-2-methylaniline.

Molecular Properties

Compound Name1-(cyclobutylidenemethyl)-4-nitrobenzene;4-ethyl-2-methylaniline
PubChem CID145267817
Molecular FormulaC20H24N2O2
Molecular Weight324.42 g/mol
Exact Mass324.18
IUPAC Name1-(cyclobutylidenemethyl)-4-nitrobenzene;4-ethyl-2-methylaniline
SMILESCCc1ccc(N)c(C)c1.O=[N+]([O-])c1ccc(C=C2CCC2)cc1
InChIInChI=1S/C11H11NO2.C9H13N/c13-12(14)11-6-4-10(5-7-11)8-9-2-1-3-9;1-3-8-4-5-9(10)7(2)6-8/h4-8H,1-3H2;4-6H,3,10H2,1-2H3
InChIKeySQUXAYSSUASVCW-UHFFFAOYSA-N
XLogP5.30
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.42
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

1-(4-chlorophenyl)-N,N-dimethylmethanamine;1-(cyclobutylidenemethyl)-4-nitrobenzene;methane
CID 145267771
5-(cyclobutylidenemethyl)-2-methylaniline
CID 142201854
azane;1-ethyl-4-nitrobenzene
CID 19043225
(3E,7E)-3,7-bis[(4-nitrophenyl)methylidene]cycloheptane-1,2-dione
CID 6176725
(2Z)-2-[(4-nitrophenyl)methylidene]cyclohexan-1-one
CID 54600271
N-ethoxy-2-[(4-nitrophenyl)methylidene]cyclohexan-1-imine;N-methylmethanamine
CID 173451113
2-methylbenzene-1,4-diamine;nitrobenzene
CID 174411742
4-ethyl-N-(2-methyl-4-nitrophenyl)benzenesulfonamide
CID 2840601
5-(cyclohexylidenemethyl)-2-nitropyridine
CID 165451675
4-[(4-amino-3-ethylphenyl)methyl]-2-methylaniline
CID 22061774
4-methyl-2-[(4-nitrophenyl)methylsulfonyl]aniline
CID 81192616
(4-ethylphenyl)-(2-methyl-5-nitrophenyl)methanamine
CID 43825316

Frequently Asked Questions

What is the IUPAC name of 1-(cyclobutylidenemethyl)-4-nitrobenzene;4-ethyl-2-methylaniline?
The IUPAC name of 1-(cyclobutylidenemethyl)-4-nitrobenzene;4-ethyl-2-methylaniline (CID 145267817) is 1-(cyclobutylidenemethyl)-4-nitrobenzene;4-ethyl-2-methylaniline.
What is the SMILES notation for 1-(cyclobutylidenemethyl)-4-nitrobenzene;4-ethyl-2-methylaniline?
The canonical SMILES for 1-(cyclobutylidenemethyl)-4-nitrobenzene;4-ethyl-2-methylaniline is CCc1ccc(N)c(C)c1.O=[N+]([O-])c1ccc(C=C2CCC2)cc1.
What is the InChIKey of 1-(cyclobutylidenemethyl)-4-nitrobenzene;4-ethyl-2-methylaniline?
The InChIKey is SQUXAYSSUASVCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2.C9H13N/c13-12(14)11-6-4-10(5-7-11)8-9-2-1-3-9;1-3-8-4-5-9(10)7(2)6-8/h4-8H,1-3H2;4-6H,3,10H2,1-2H3.
What are the key properties of 1-(cyclobutylidenemethyl)-4-nitrobenzene;4-ethyl-2-methylaniline?
1-(cyclobutylidenemethyl)-4-nitrobenzene;4-ethyl-2-methylaniline has a molecular weight of 324.42 g/mol, XLogP of 5.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclobutylidenemethyl)-4-nitrobenzene;4-ethyl-2-methylaniline is sourced from PubChem (CID 145267817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).