1-N-[2-(4-tert-butylphenoxy)ethyl]-4-N,4-N-diethylbenzene-1,4-diamine

C22H32N2O — CID 54796289

IUPAC1-N-[2-(4-tert-butylphenoxy)ethyl]-4-N,4-N-diethylbenzene-1,4-diamine
SMILESCCN(CC)c1ccc(NCCOc2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C22H32N2O/c1-6-24(7-2)20-12-10-19(11-13-20)23-16-17-25-21-14-8-18(9-15-21)22(3,4)5/h8-15,23H,6-7,16-17H2,1-5H3
InChIKeyYXNSDXBVCODBGI-UHFFFAOYSA-N
MW340.51 g/mol
LogP5.32
Rot. Bonds8

About 1-N-[2-(4-tert-butylphenoxy)ethyl]-4-N,4-N-diethylbenzene-1,4-diamine

1-N-[2-(4-tert-butylphenoxy)ethyl]-4-N,4-N-diethylbenzene-1,4-diamine (PubChem CID 54796289) has the molecular formula C22H32N2O and a molecular weight of 340.51 g/mol. Its IUPAC name is 1-N-[2-(4-tert-butylphenoxy)ethyl]-4-N,4-N-diethylbenzene-1,4-diamine.

Molecular Properties

Compound Name1-N-[2-(4-tert-butylphenoxy)ethyl]-4-N,4-N-diethylbenzene-1,4-diamine
PubChem CID54796289
Molecular FormulaC22H32N2O
Molecular Weight340.51 g/mol
Exact Mass340.25
IUPAC Name1-N-[2-(4-tert-butylphenoxy)ethyl]-4-N,4-N-diethylbenzene-1,4-diamine
SMILESCCN(CC)c1ccc(NCCOc2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C22H32N2O/c1-6-24(7-2)20-12-10-19(11-13-20)23-16-17-25-21-14-8-18(9-15-21)22(3,4)5/h8-15,23H,6-7,16-17H2,1-5H3
InChIKeyYXNSDXBVCODBGI-UHFFFAOYSA-N
XLogP5.32
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.51
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-butoxy-N-[2-(4-tert-butylphenoxy)ethyl]aniline
CID 54799238
4-tert-butyl-N,N-diethylaniline
CID 10632068
N-ethyl-4-[tris[4-(diethylamino)phenyl]methyl]aniline
CID 59357333
N-(4-butoxyphenyl)-N'-ethyl-N'-phenylethane-1,2-diamine
CID 54806162
4-[3-(4-tert-butylanilino)propoxy]benzoic acid
CID 14882817
4-methyl-N-[2-(4-methylphenoxy)ethyl]aniline
CID 4072797
1-N-[2-(4-chlorophenoxy)ethyl]-4-N,4-N-dimethylbenzene-1,4-diamine
CID 82096386
N-(4-tert-butylphenyl)-N'-[4-(diethylamino)phenyl]propanediamide
CID 108954726
2-[4-(diethylamino)anilino]ethanethiol
CID 83962996
4-N,4-N-diethyl-1-N-[2-(3-methoxypropoxy)ethyl]benzene-1,4-diamine
CID 103178991
N-[2-[4-(2-methylbutan-2-yl)phenoxy]ethyl]-4-(2-methylpropoxy)aniline
CID 54799086
N-[4-(diethylamino)phenyl]-4-(2-methoxyethoxy)benzamide
CID 15943191

Frequently Asked Questions

What is the IUPAC name of 1-N-[2-(4-tert-butylphenoxy)ethyl]-4-N,4-N-diethylbenzene-1,4-diamine?
The IUPAC name of 1-N-[2-(4-tert-butylphenoxy)ethyl]-4-N,4-N-diethylbenzene-1,4-diamine (CID 54796289) is 1-N-[2-(4-tert-butylphenoxy)ethyl]-4-N,4-N-diethylbenzene-1,4-diamine.
What is the SMILES notation for 1-N-[2-(4-tert-butylphenoxy)ethyl]-4-N,4-N-diethylbenzene-1,4-diamine?
The canonical SMILES for 1-N-[2-(4-tert-butylphenoxy)ethyl]-4-N,4-N-diethylbenzene-1,4-diamine is CCN(CC)c1ccc(NCCOc2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of 1-N-[2-(4-tert-butylphenoxy)ethyl]-4-N,4-N-diethylbenzene-1,4-diamine?
The InChIKey is YXNSDXBVCODBGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O/c1-6-24(7-2)20-12-10-19(11-13-20)23-16-17-25-21-14-8-18(9-15-21)22(3,4)5/h8-15,23H,6-7,16-17H2,1-5H3.
What are the key properties of 1-N-[2-(4-tert-butylphenoxy)ethyl]-4-N,4-N-diethylbenzene-1,4-diamine?
1-N-[2-(4-tert-butylphenoxy)ethyl]-4-N,4-N-diethylbenzene-1,4-diamine has a molecular weight of 340.51 g/mol, XLogP of 5.32, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[2-(4-tert-butylphenoxy)ethyl]-4-N,4-N-diethylbenzene-1,4-diamine is sourced from PubChem (CID 54796289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).