1-N-[2-(2-butan-2-ylphenoxy)propyl]-4-N,4-N-diethylbenzene-1,4-diamine

C23H34N2O — CID 54796277

IUPAC1-N-[2-(2-butan-2-ylphenoxy)propyl]-4-N,4-N-diethylbenzene-1,4-diamine
SMILESCCC(C)c1ccccc1OC(C)CNc1ccc(N(CC)CC)cc1
InChIInChI=1S/C23H34N2O/c1-6-18(4)22-11-9-10-12-23(22)26-19(5)17-24-20-13-15-21(16-14-20)25(7-2)8-3/h9-16,18-19,24H,6-8,17H2,1-5H3
InChIKeyUMPQMKAIOIJHGB-UHFFFAOYSA-N
MW354.54 g/mol
LogP5.93
Rot. Bonds10

About 1-N-[2-(2-butan-2-ylphenoxy)propyl]-4-N,4-N-diethylbenzene-1,4-diamine

1-N-[2-(2-butan-2-ylphenoxy)propyl]-4-N,4-N-diethylbenzene-1,4-diamine (PubChem CID 54796277) has the molecular formula C23H34N2O and a molecular weight of 354.54 g/mol. Its IUPAC name is 1-N-[2-(2-butan-2-ylphenoxy)propyl]-4-N,4-N-diethylbenzene-1,4-diamine.

Molecular Properties

Compound Name1-N-[2-(2-butan-2-ylphenoxy)propyl]-4-N,4-N-diethylbenzene-1,4-diamine
PubChem CID54796277
Molecular FormulaC23H34N2O
Molecular Weight354.54 g/mol
Exact Mass354.27
IUPAC Name1-N-[2-(2-butan-2-ylphenoxy)propyl]-4-N,4-N-diethylbenzene-1,4-diamine
SMILESCCC(C)c1ccccc1OC(C)CNc1ccc(N(CC)CC)cc1
InChIInChI=1S/C23H34N2O/c1-6-18(4)22-11-9-10-12-23(22)26-19(5)17-24-20-13-15-21(16-14-20)25(7-2)8-3/h9-16,18-19,24H,6-8,17H2,1-5H3
InChIKeyUMPQMKAIOIJHGB-UHFFFAOYSA-N
XLogP5.93
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.54
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2-butan-2-ylphenoxy)propyl]-3-methoxyaniline
CID 54797517
2-(2-butan-2-ylphenoxy)-N-ethylpropan-1-amine
CID 54798619
1-N-[2-(4-chlorophenoxy)propyl]-4-N,4-N-diethylbenzene-1,4-diamine
CID 54796252
4-butan-2-yloxy-N-[2-(2-butan-2-ylphenoxy)ethyl]aniline
CID 54802814
N-[2-(2-butan-2-ylphenoxy)ethyl]-4-(2-methylpropoxy)aniline
CID 54799143
4-(2-butan-2-ylphenoxy)-2-methyl-2-(methylamino)pentanamide
CID 64707886
2-(2-butan-2-ylphenoxy)-N-(4-propan-2-yloxyphenyl)acetamide
CID 17340192
N-[2-(2-chlorophenoxy)propyl]-4-methylaniline
CID 54797024
N-[2-(2-butan-2-ylphenoxy)butyl]-2-(2-methylpropoxy)aniline
CID 54799985
4-(2-butan-2-ylphenoxy)-2-(ethylamino)-2-methylpentan-1-ol
CID 64804980
2-(2-butan-2-ylphenoxy)-N-phenylpropanamide
CID 17129825
2-(2-butan-2-ylphenoxy)-N-butylbutan-1-amine
CID 54797379

Frequently Asked Questions

What is the IUPAC name of 1-N-[2-(2-butan-2-ylphenoxy)propyl]-4-N,4-N-diethylbenzene-1,4-diamine?
The IUPAC name of 1-N-[2-(2-butan-2-ylphenoxy)propyl]-4-N,4-N-diethylbenzene-1,4-diamine (CID 54796277) is 1-N-[2-(2-butan-2-ylphenoxy)propyl]-4-N,4-N-diethylbenzene-1,4-diamine.
What is the SMILES notation for 1-N-[2-(2-butan-2-ylphenoxy)propyl]-4-N,4-N-diethylbenzene-1,4-diamine?
The canonical SMILES for 1-N-[2-(2-butan-2-ylphenoxy)propyl]-4-N,4-N-diethylbenzene-1,4-diamine is CCC(C)c1ccccc1OC(C)CNc1ccc(N(CC)CC)cc1.
What is the InChIKey of 1-N-[2-(2-butan-2-ylphenoxy)propyl]-4-N,4-N-diethylbenzene-1,4-diamine?
The InChIKey is UMPQMKAIOIJHGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N2O/c1-6-18(4)22-11-9-10-12-23(22)26-19(5)17-24-20-13-15-21(16-14-20)25(7-2)8-3/h9-16,18-19,24H,6-8,17H2,1-5H3.
What are the key properties of 1-N-[2-(2-butan-2-ylphenoxy)propyl]-4-N,4-N-diethylbenzene-1,4-diamine?
1-N-[2-(2-butan-2-ylphenoxy)propyl]-4-N,4-N-diethylbenzene-1,4-diamine has a molecular weight of 354.54 g/mol, XLogP of 5.93, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[2-(2-butan-2-ylphenoxy)propyl]-4-N,4-N-diethylbenzene-1,4-diamine is sourced from PubChem (CID 54796277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).