5-[3-(4-ethoxyanilino)propyl]-2-propoxyaniline

C20H28N2O2 — CID 82153892

IUPAC5-[3-(4-ethoxyanilino)propyl]-2-propoxyaniline
SMILESCCCOc1ccc(CCCNc2ccc(OCC)cc2)cc1N
InChIInChI=1S/C20H28N2O2/c1-3-14-24-20-12-7-16(15-19(20)21)6-5-13-22-17-8-10-18(11-9-17)23-4-2/h7-12,15,22H,3-6,13-14,21H2,1-2H3
InChIKeyNUBRATBFODCEIR-UHFFFAOYSA-N
MW328.46 g/mol
LogP4.50
Rot. Bonds10

About 5-[3-(4-ethoxyanilino)propyl]-2-propoxyaniline

5-[3-(4-ethoxyanilino)propyl]-2-propoxyaniline (PubChem CID 82153892) has the molecular formula C20H28N2O2 and a molecular weight of 328.46 g/mol. Its IUPAC name is 5-[3-(4-ethoxyanilino)propyl]-2-propoxyaniline.

Molecular Properties

Compound Name5-[3-(4-ethoxyanilino)propyl]-2-propoxyaniline
PubChem CID82153892
Molecular FormulaC20H28N2O2
Molecular Weight328.46 g/mol
Exact Mass328.22
IUPAC Name5-[3-(4-ethoxyanilino)propyl]-2-propoxyaniline
SMILESCCCOc1ccc(CCCNc2ccc(OCC)cc2)cc1N
InChIInChI=1S/C20H28N2O2/c1-3-14-24-20-12-7-16(15-19(20)21)6-5-13-22-17-8-10-18(11-9-17)23-4-2/h7-12,15,22H,3-6,13-14,21H2,1-2H3
InChIKeyNUBRATBFODCEIR-UHFFFAOYSA-N
XLogP4.50
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-[3-(4-tert-butylanilino)propyl]-2-ethoxyaniline
CID 82153944
5-[3-(3-fluoroanilino)propyl]-2-propoxyaniline
CID 82153898
5-[3-(3,4-difluoroanilino)propyl]-2-ethoxyaniline
CID 94760419
5-[3-(4-butylanilino)propyl]-2-methoxyaniline
CID 94760436
N-[3-(3-amino-4-propoxyphenyl)propyl]-1H-1,2,4-triazol-5-amine
CID 82153914
3-[3-(3-amino-4-ethoxyphenyl)propylamino]phenol
CID 82153937
N-[3-(3-amino-4-ethoxyphenyl)propyl]-2,6-difluoroaniline
CID 94760420
5-[2-(ethylamino)ethyl]-2-propoxyaniline
CID 82257618
5-[3-(3-propan-2-yloxypropylamino)propyl]-2-propoxyaniline
CID 94759793
5-[2-(3-butoxypropylamino)ethyl]-2-propoxyaniline
CID 95408697
5-[2-(propan-2-ylamino)ethyl]-2-propoxyaniline
CID 82257616
3-(3-amino-4-ethoxyphenyl)-N-(4-ethoxyphenyl)propanamide
CID 82153635

Frequently Asked Questions

What is the IUPAC name of 5-[3-(4-ethoxyanilino)propyl]-2-propoxyaniline?
The IUPAC name of 5-[3-(4-ethoxyanilino)propyl]-2-propoxyaniline (CID 82153892) is 5-[3-(4-ethoxyanilino)propyl]-2-propoxyaniline.
What is the SMILES notation for 5-[3-(4-ethoxyanilino)propyl]-2-propoxyaniline?
The canonical SMILES for 5-[3-(4-ethoxyanilino)propyl]-2-propoxyaniline is CCCOc1ccc(CCCNc2ccc(OCC)cc2)cc1N.
What is the InChIKey of 5-[3-(4-ethoxyanilino)propyl]-2-propoxyaniline?
The InChIKey is NUBRATBFODCEIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O2/c1-3-14-24-20-12-7-16(15-19(20)21)6-5-13-22-17-8-10-18(11-9-17)23-4-2/h7-12,15,22H,3-6,13-14,21H2,1-2H3.
What are the key properties of 5-[3-(4-ethoxyanilino)propyl]-2-propoxyaniline?
5-[3-(4-ethoxyanilino)propyl]-2-propoxyaniline has a molecular weight of 328.46 g/mol, XLogP of 4.50, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-ethoxyanilino)propyl]-2-propoxyaniline is sourced from PubChem (CID 82153892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).