4-butoxy-N-ethyl-2-methyl-5-propan-2-ylaniline

C16H27NO — CID 82552696

IUPAC4-butoxy-N-ethyl-2-methyl-5-propan-2-ylaniline
SMILESCCCCOc1cc(C)c(NCC)cc1C(C)C
InChIInChI=1S/C16H27NO/c1-6-8-9-18-16-10-13(5)15(17-7-2)11-14(16)12(3)4/h10-12,17H,6-9H2,1-5H3
InChIKeyQYGUITVKZBFDQM-UHFFFAOYSA-N
MW249.40 g/mol
LogP4.73
Rot. Bonds7

About 4-butoxy-N-ethyl-2-methyl-5-propan-2-ylaniline

4-butoxy-N-ethyl-2-methyl-5-propan-2-ylaniline (PubChem CID 82552696) has the molecular formula C16H27NO and a molecular weight of 249.40 g/mol. Its IUPAC name is 4-butoxy-N-ethyl-2-methyl-5-propan-2-ylaniline.

Molecular Properties

Compound Name4-butoxy-N-ethyl-2-methyl-5-propan-2-ylaniline
PubChem CID82552696
Molecular FormulaC16H27NO
Molecular Weight249.40 g/mol
Exact Mass249.21
IUPAC Name4-butoxy-N-ethyl-2-methyl-5-propan-2-ylaniline
SMILESCCCCOc1cc(C)c(NCC)cc1C(C)C
InChIInChI=1S/C16H27NO/c1-6-8-9-18-16-10-13(5)15(17-7-2)11-14(16)12(3)4/h10-12,17H,6-9H2,1-5H3
InChIKeyQYGUITVKZBFDQM-UHFFFAOYSA-N
XLogP4.73
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-methyl-5-propan-2-yl-4-propoxyphenyl)methyl]ethanamine
CID 82552720
1,4-dibutoxy-2,5-dimethylbenzene
CID 20612934
4-butoxy-5-methyl-2-propan-2-ylbenzenesulfonyl chloride
CID 81004742
2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-N-methylethanamine
CID 62584526
N'-(4-methoxy-2-methyl-5-propan-2-ylphenyl)propane-1,3-diamine
CID 98784035
N-[2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)ethyl]propan-1-amine
CID 63517061
1-[(4-butoxy-2-methyl-5-propan-2-ylphenyl)methyl]piperazine
CID 82552698
1-(3-bromopropoxy)-4-chloro-5-methyl-2-propan-2-ylbenzene
CID 154267384
1-[diazo-(4-heptoxy-2-methyl-5-propan-2-ylphenyl)sulfonylmethyl]sulfonyl-4-heptoxy-2-methyl-5-propan-2-ylbenzene
CID 23437442
2-ethyl-N'-(4-methoxy-2-methyl-5-propan-2-ylphenyl)propane-1,3-diamine
CID 115251203
(3-hydroxyiminobutan-2-ylideneamino) 4-hexoxy-2-methyl-5-propan-2-ylbenzenesulfonate
CID 139977478
N-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methyl]ethanamine
CID 82552738

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-N-ethyl-2-methyl-5-propan-2-ylaniline?
The IUPAC name of 4-butoxy-N-ethyl-2-methyl-5-propan-2-ylaniline (CID 82552696) is 4-butoxy-N-ethyl-2-methyl-5-propan-2-ylaniline.
What is the SMILES notation for 4-butoxy-N-ethyl-2-methyl-5-propan-2-ylaniline?
The canonical SMILES for 4-butoxy-N-ethyl-2-methyl-5-propan-2-ylaniline is CCCCOc1cc(C)c(NCC)cc1C(C)C.
What is the InChIKey of 4-butoxy-N-ethyl-2-methyl-5-propan-2-ylaniline?
The InChIKey is QYGUITVKZBFDQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO/c1-6-8-9-18-16-10-13(5)15(17-7-2)11-14(16)12(3)4/h10-12,17H,6-9H2,1-5H3.
What are the key properties of 4-butoxy-N-ethyl-2-methyl-5-propan-2-ylaniline?
4-butoxy-N-ethyl-2-methyl-5-propan-2-ylaniline has a molecular weight of 249.40 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-N-ethyl-2-methyl-5-propan-2-ylaniline is sourced from PubChem (CID 82552696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).