N-[1-(4-nitrophenyl)but-3-enyl]aniline

C16H16N2O2 — CID 11000053

IUPACN-[1-(4-nitrophenyl)but-3-enyl]aniline
SMILESC=CCC(Nc1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H16N2O2/c1-2-6-16(17-14-7-4-3-5-8-14)13-9-11-15(12-10-13)18(19)20/h2-5,7-12,16-17H,1,6H2
InChIKeySLNLNUZQIDZPAQ-UHFFFAOYSA-N
MW268.32 g/mol
LogP4.32
Rot. Bonds6

About N-[1-(4-nitrophenyl)but-3-enyl]aniline

N-[1-(4-nitrophenyl)but-3-enyl]aniline (PubChem CID 11000053) has the molecular formula C16H16N2O2 and a molecular weight of 268.32 g/mol. Its IUPAC name is N-[1-(4-nitrophenyl)but-3-enyl]aniline.

Molecular Properties

Compound NameN-[1-(4-nitrophenyl)but-3-enyl]aniline
PubChem CID11000053
Molecular FormulaC16H16N2O2
Molecular Weight268.32 g/mol
Exact Mass268.12
IUPAC NameN-[1-(4-nitrophenyl)but-3-enyl]aniline
SMILESC=CCC(Nc1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H16N2O2/c1-2-6-16(17-14-7-4-3-5-8-14)13-9-11-15(12-10-13)18(19)20/h2-5,7-12,16-17H,1,6H2
InChIKeySLNLNUZQIDZPAQ-UHFFFAOYSA-N
XLogP4.32
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-Dimethylamino-4-nitrostilbene
CID 5377793
Epicept NP-1
CID 5276854
4,4'-Methylenebis(N-methylaniline)
CID 15735
(1S)-1-(4-Nitrophenyl)ethan-1-amine
CID 1268055
1-Benzyl-N-(2-nitrophenyl)piperidin-4-amine
CID 81675
N-benzyl-4-methylaniline
CID 79403
Phenylpropylamine derivative 3
CID 46212857
Benzenamine, 4,4'-methylenebis[N-(1-methylpropyl)-
CID 110640
N-benzyl-2-methyl-4-nitroaniline
CID 2851650
N,N-Diethyl-4-[(E)-2-nitroethenyl]aniline
CID 5375781
LY 97241
CID 175064
4-[(4-dimethylaminophenyl)-(4-nitrophenyl)methyl]-N,N-dimethyl-aniline
CID 220490

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-nitrophenyl)but-3-enyl]aniline?
The IUPAC name of N-[1-(4-nitrophenyl)but-3-enyl]aniline (CID 11000053) is N-[1-(4-nitrophenyl)but-3-enyl]aniline.
What is the SMILES notation for N-[1-(4-nitrophenyl)but-3-enyl]aniline?
The canonical SMILES for N-[1-(4-nitrophenyl)but-3-enyl]aniline is C=CCC(Nc1ccccc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[1-(4-nitrophenyl)but-3-enyl]aniline?
The InChIKey is SLNLNUZQIDZPAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2/c1-2-6-16(17-14-7-4-3-5-8-14)13-9-11-15(12-10-13)18(19)20/h2-5,7-12,16-17H,1,6H2.
What are the key properties of N-[1-(4-nitrophenyl)but-3-enyl]aniline?
N-[1-(4-nitrophenyl)but-3-enyl]aniline has a molecular weight of 268.32 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-nitrophenyl)but-3-enyl]aniline is sourced from PubChem (CID 11000053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).