N-butyl-3-methyl-2-[3-(4-nitrophenyl)propyl]aniline

C20H26N2O2 — CID 70562219

IUPACN-butyl-3-methyl-2-[3-(4-nitrophenyl)propyl]aniline
SMILESCCCCNc1cccc(C)c1CCCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H26N2O2/c1-3-4-15-21-20-10-5-7-16(2)19(20)9-6-8-17-11-13-18(14-12-17)22(23)24/h5,7,10-14,21H,3-4,6,8-9,15H2,1-2H3
InChIKeyAIRRVBWZZFPIEA-UHFFFAOYSA-N
MW326.44 g/mol
LogP5.29
Rot. Bonds9

About N-butyl-3-methyl-2-[3-(4-nitrophenyl)propyl]aniline

N-butyl-3-methyl-2-[3-(4-nitrophenyl)propyl]aniline (PubChem CID 70562219) has the molecular formula C20H26N2O2 and a molecular weight of 326.44 g/mol. Its IUPAC name is N-butyl-3-methyl-2-[3-(4-nitrophenyl)propyl]aniline.

Molecular Properties

Compound NameN-butyl-3-methyl-2-[3-(4-nitrophenyl)propyl]aniline
PubChem CID70562219
Molecular FormulaC20H26N2O2
Molecular Weight326.44 g/mol
Exact Mass326.20
IUPAC NameN-butyl-3-methyl-2-[3-(4-nitrophenyl)propyl]aniline
SMILESCCCCNc1cccc(C)c1CCCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H26N2O2/c1-3-4-15-21-20-10-5-7-16(2)19(20)9-6-8-17-11-13-18(14-12-17)22(23)24/h5,7,10-14,21H,3-4,6,8-9,15H2,1-2H3
InChIKeyAIRRVBWZZFPIEA-UHFFFAOYSA-N
XLogP5.29
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.44
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-butyl-3-methyl-2-[3-(4-nitrophenyl)propyl]aniline?
The IUPAC name of N-butyl-3-methyl-2-[3-(4-nitrophenyl)propyl]aniline (CID 70562219) is N-butyl-3-methyl-2-[3-(4-nitrophenyl)propyl]aniline.
What is the SMILES notation for N-butyl-3-methyl-2-[3-(4-nitrophenyl)propyl]aniline?
The canonical SMILES for N-butyl-3-methyl-2-[3-(4-nitrophenyl)propyl]aniline is CCCCNc1cccc(C)c1CCCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-butyl-3-methyl-2-[3-(4-nitrophenyl)propyl]aniline?
The InChIKey is AIRRVBWZZFPIEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O2/c1-3-4-15-21-20-10-5-7-16(2)19(20)9-6-8-17-11-13-18(14-12-17)22(23)24/h5,7,10-14,21H,3-4,6,8-9,15H2,1-2H3.
What are the key properties of N-butyl-3-methyl-2-[3-(4-nitrophenyl)propyl]aniline?
N-butyl-3-methyl-2-[3-(4-nitrophenyl)propyl]aniline has a molecular weight of 326.44 g/mol, XLogP of 5.29, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-methyl-2-[3-(4-nitrophenyl)propyl]aniline is sourced from PubChem (CID 70562219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).