4-[2-[3-(4-nitrophenyl)propyl-propylamino]ethyl]aniline

C20H27N3O2 — CID 46212858

IUPAC4-[2-[3-(4-nitrophenyl)propyl-propylamino]ethyl]aniline
SMILESCCCN(CCCc1ccc([N+](=O)[O-])cc1)CCc1ccc(N)cc1
InChIInChI=1S/C20H27N3O2/c1-2-14-22(16-13-18-5-9-19(21)10-6-18)15-3-4-17-7-11-20(12-8-17)23(24)25/h5-12H,2-4,13-16,21H2,1H3
InChIKeyNLIRAWFXHHSSBI-UHFFFAOYSA-N
MW341.46 g/mol
LogP4.06
Rot. Bonds10

About 4-[2-[3-(4-nitrophenyl)propyl-propylamino]ethyl]aniline

4-[2-[3-(4-nitrophenyl)propyl-propylamino]ethyl]aniline (PubChem CID 46212858) has the molecular formula C20H27N3O2 and a molecular weight of 341.46 g/mol. Its IUPAC name is 4-[2-[3-(4-nitrophenyl)propyl-propylamino]ethyl]aniline.

Molecular Properties

Compound Name4-[2-[3-(4-nitrophenyl)propyl-propylamino]ethyl]aniline
PubChem CID46212858
Molecular FormulaC20H27N3O2
Molecular Weight341.46 g/mol
Exact Mass341.21
IUPAC Name4-[2-[3-(4-nitrophenyl)propyl-propylamino]ethyl]aniline
SMILESCCCN(CCCc1ccc([N+](=O)[O-])cc1)CCc1ccc(N)cc1
InChIInChI=1S/C20H27N3O2/c1-2-14-22(16-13-18-5-9-19(21)10-6-18)15-3-4-17-7-11-20(12-8-17)23(24)25/h5-12H,2-4,13-16,21H2,1H3
InChIKeyNLIRAWFXHHSSBI-UHFFFAOYSA-N
XLogP4.06
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-(4-nitrophenyl)propyl-propylamino]ethyl]aniline?
The IUPAC name of 4-[2-[3-(4-nitrophenyl)propyl-propylamino]ethyl]aniline (CID 46212858) is 4-[2-[3-(4-nitrophenyl)propyl-propylamino]ethyl]aniline.
What is the SMILES notation for 4-[2-[3-(4-nitrophenyl)propyl-propylamino]ethyl]aniline?
The canonical SMILES for 4-[2-[3-(4-nitrophenyl)propyl-propylamino]ethyl]aniline is CCCN(CCCc1ccc([N+](=O)[O-])cc1)CCc1ccc(N)cc1.
What is the InChIKey of 4-[2-[3-(4-nitrophenyl)propyl-propylamino]ethyl]aniline?
The InChIKey is NLIRAWFXHHSSBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2/c1-2-14-22(16-13-18-5-9-19(21)10-6-18)15-3-4-17-7-11-20(12-8-17)23(24)25/h5-12H,2-4,13-16,21H2,1H3.
What are the key properties of 4-[2-[3-(4-nitrophenyl)propyl-propylamino]ethyl]aniline?
4-[2-[3-(4-nitrophenyl)propyl-propylamino]ethyl]aniline has a molecular weight of 341.46 g/mol, XLogP of 4.06, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-(4-nitrophenyl)propyl-propylamino]ethyl]aniline is sourced from PubChem (CID 46212858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).