N-[2-(4-tert-butylphenoxy)propyl]-4-ethoxyaniline

C21H29NO2 — CID 54796469

IUPACN-[2-(4-tert-butylphenoxy)propyl]-4-ethoxyaniline
SMILESCCOc1ccc(NCC(C)Oc2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C21H29NO2/c1-6-23-19-13-9-18(10-14-19)22-15-16(2)24-20-11-7-17(8-12-20)21(3,4)5/h7-14,16,22H,6,15H2,1-5H3
InChIKeyKKSIEYJTHJQGDD-UHFFFAOYSA-N
MW327.47 g/mol
LogP5.26
Rot. Bonds7

About N-[2-(4-tert-butylphenoxy)propyl]-4-ethoxyaniline

N-[2-(4-tert-butylphenoxy)propyl]-4-ethoxyaniline (PubChem CID 54796469) has the molecular formula C21H29NO2 and a molecular weight of 327.47 g/mol. Its IUPAC name is N-[2-(4-tert-butylphenoxy)propyl]-4-ethoxyaniline.

Molecular Properties

Compound NameN-[2-(4-tert-butylphenoxy)propyl]-4-ethoxyaniline
PubChem CID54796469
Molecular FormulaC21H29NO2
Molecular Weight327.47 g/mol
Exact Mass327.22
IUPAC NameN-[2-(4-tert-butylphenoxy)propyl]-4-ethoxyaniline
SMILESCCOc1ccc(NCC(C)Oc2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C21H29NO2/c1-6-23-19-13-9-18(10-14-19)22-15-16(2)24-20-11-7-17(8-12-20)21(3,4)5/h7-14,16,22H,6,15H2,1-5H3
InChIKeyKKSIEYJTHJQGDD-UHFFFAOYSA-N
XLogP5.26
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.47
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-butan-2-yloxy-N-[2-(4-tert-butylphenoxy)propyl]aniline
CID 54802739
4-ethoxy-N-[2-(4-ethylphenoxy)propyl]aniline
CID 54796515
N-[2-(4-methylphenoxy)propyl]-4-propoxyaniline
CID 54799010
1-N-(4-ethoxyphenyl)-3-methylbutane-1,2-diamine
CID 83961932
N-[2-(4-tert-butylphenoxy)propyl]-2-methylpropan-1-amine
CID 63496080
3-(4-ethoxyanilino)-2-methylpropanenitrile
CID 43245379
1-(4-tert-butylphenyl)-3-(4-ethoxyphenyl)urea
CID 108874354
4-hexoxy-N-[2-(4-methoxyphenoxy)propyl]aniline
CID 54798778
4-hexoxy-N-[2-(4-methylphenoxy)propyl]aniline
CID 54798872
N-[2-(4-tert-butylphenoxy)propyl]-3-(2-methoxyethoxy)aniline
CID 54803138
N-[2-(4-tert-butylphenoxy)propyl]pentan-1-amine
CID 63505573
methyl 3-(4-ethoxyanilino)-2-methylpropanoate
CID 43538385

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-tert-butylphenoxy)propyl]-4-ethoxyaniline?
The IUPAC name of N-[2-(4-tert-butylphenoxy)propyl]-4-ethoxyaniline (CID 54796469) is N-[2-(4-tert-butylphenoxy)propyl]-4-ethoxyaniline.
What is the SMILES notation for N-[2-(4-tert-butylphenoxy)propyl]-4-ethoxyaniline?
The canonical SMILES for N-[2-(4-tert-butylphenoxy)propyl]-4-ethoxyaniline is CCOc1ccc(NCC(C)Oc2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of N-[2-(4-tert-butylphenoxy)propyl]-4-ethoxyaniline?
The InChIKey is KKSIEYJTHJQGDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO2/c1-6-23-19-13-9-18(10-14-19)22-15-16(2)24-20-11-7-17(8-12-20)21(3,4)5/h7-14,16,22H,6,15H2,1-5H3.
What are the key properties of N-[2-(4-tert-butylphenoxy)propyl]-4-ethoxyaniline?
N-[2-(4-tert-butylphenoxy)propyl]-4-ethoxyaniline has a molecular weight of 327.47 g/mol, XLogP of 5.26, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-tert-butylphenoxy)propyl]-4-ethoxyaniline is sourced from PubChem (CID 54796469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).