5-[3-(4-tert-butylanilino)propyl]-2-ethoxyaniline

C21H30N2O — CID 82153944

IUPAC5-[3-(4-tert-butylanilino)propyl]-2-ethoxyaniline
SMILESCCOc1ccc(CCCNc2ccc(C(C)(C)C)cc2)cc1N
InChIInChI=1S/C21H30N2O/c1-5-24-20-13-8-16(15-19(20)22)7-6-14-23-18-11-9-17(10-12-18)21(2,3)4/h8-13,15,23H,5-7,14,22H2,1-4H3
InChIKeyALNYBTGUUMGGFQ-UHFFFAOYSA-N
MW326.48 g/mol
LogP5.01
Rot. Bonds7

About 5-[3-(4-tert-butylanilino)propyl]-2-ethoxyaniline

5-[3-(4-tert-butylanilino)propyl]-2-ethoxyaniline (PubChem CID 82153944) has the molecular formula C21H30N2O and a molecular weight of 326.48 g/mol. Its IUPAC name is 5-[3-(4-tert-butylanilino)propyl]-2-ethoxyaniline.

Molecular Properties

Compound Name5-[3-(4-tert-butylanilino)propyl]-2-ethoxyaniline
PubChem CID82153944
Molecular FormulaC21H30N2O
Molecular Weight326.48 g/mol
Exact Mass326.24
IUPAC Name5-[3-(4-tert-butylanilino)propyl]-2-ethoxyaniline
SMILESCCOc1ccc(CCCNc2ccc(C(C)(C)C)cc2)cc1N
InChIInChI=1S/C21H30N2O/c1-5-24-20-13-8-16(15-19(20)22)7-6-14-23-18-11-9-17(10-12-18)21(2,3)4/h8-13,15,23H,5-7,14,22H2,1-4H3
InChIKeyALNYBTGUUMGGFQ-UHFFFAOYSA-N
XLogP5.01
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.48
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-[3-(3,4-difluoroanilino)propyl]-2-ethoxyaniline
CID 94760419
5-[3-(4-ethoxyanilino)propyl]-2-propoxyaniline
CID 82153892
3-[3-(3-amino-4-ethoxyphenyl)propylamino]phenol
CID 82153937
N-[3-(3-amino-4-ethoxyphenyl)propyl]-2,6-difluoroaniline
CID 94760420
5-[3-(4-butylanilino)propyl]-2-methoxyaniline
CID 94760436
5-[2-(tert-butylamino)ethyl]-2-ethoxyaniline
CID 82257558
2-[3-(3-amino-4-ethoxyphenyl)propylamino]ethanol
CID 82153190
N-[3-(3-amino-4-ethoxyphenyl)propyl]-2,3-dimethylaniline
CID 82153932
5-[3-(3-fluoroanilino)propyl]-2-propoxyaniline
CID 82153898
4-N-(4-tert-butylphenyl)-2-ethoxybenzene-1,4-diamine
CID 63670946
5-[3-(3,4-difluoroanilino)propyl]-2-propan-2-yloxyaniline
CID 94760435
5-[3-(1,3-benzodioxol-5-ylmethylamino)propyl]-2-ethoxyaniline
CID 82153211

Frequently Asked Questions

What is the IUPAC name of 5-[3-(4-tert-butylanilino)propyl]-2-ethoxyaniline?
The IUPAC name of 5-[3-(4-tert-butylanilino)propyl]-2-ethoxyaniline (CID 82153944) is 5-[3-(4-tert-butylanilino)propyl]-2-ethoxyaniline.
What is the SMILES notation for 5-[3-(4-tert-butylanilino)propyl]-2-ethoxyaniline?
The canonical SMILES for 5-[3-(4-tert-butylanilino)propyl]-2-ethoxyaniline is CCOc1ccc(CCCNc2ccc(C(C)(C)C)cc2)cc1N.
What is the InChIKey of 5-[3-(4-tert-butylanilino)propyl]-2-ethoxyaniline?
The InChIKey is ALNYBTGUUMGGFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O/c1-5-24-20-13-8-16(15-19(20)22)7-6-14-23-18-11-9-17(10-12-18)21(2,3)4/h8-13,15,23H,5-7,14,22H2,1-4H3.
What are the key properties of 5-[3-(4-tert-butylanilino)propyl]-2-ethoxyaniline?
5-[3-(4-tert-butylanilino)propyl]-2-ethoxyaniline has a molecular weight of 326.48 g/mol, XLogP of 5.01, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-tert-butylanilino)propyl]-2-ethoxyaniline is sourced from PubChem (CID 82153944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).