[4-(butylamino)phenyl]methyl 2,2-dimethylpropanoate

C16H25NO2 — CID 146908653

IUPAC[4-(butylamino)phenyl]methyl 2,2-dimethylpropanoate
SMILESCCCCNc1ccc(COC(=O)C(C)(C)C)cc1
InChIInChI=1S/C16H25NO2/c1-5-6-11-17-14-9-7-13(8-10-14)12-19-15(18)16(2,3)4/h7-10,17H,5-6,11-12H2,1-4H3
InChIKeyAAWGKSOQNJBCLA-UHFFFAOYSA-N
MW263.38 g/mol
LogP3.99
Rot. Bonds6

About [4-(butylamino)phenyl]methyl 2,2-dimethylpropanoate

[4-(butylamino)phenyl]methyl 2,2-dimethylpropanoate (PubChem CID 146908653) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is [4-(butylamino)phenyl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-(butylamino)phenyl]methyl 2,2-dimethylpropanoate
PubChem CID146908653
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Name[4-(butylamino)phenyl]methyl 2,2-dimethylpropanoate
SMILESCCCCNc1ccc(COC(=O)C(C)(C)C)cc1
InChIInChI=1S/C16H25NO2/c1-5-6-11-17-14-9-7-13(8-10-14)12-19-15(18)16(2,3)4/h7-10,17H,5-6,11-12H2,1-4H3
InChIKeyAAWGKSOQNJBCLA-UHFFFAOYSA-N
XLogP3.99
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-(methylamino)phenyl]methyl 2,2-dimethylpropanoate;molecular hydrogen
CID 142561776
[4-(2-sulfanylpropan-2-ylamino)phenyl]methyl 2,2-dimethylpropanoate
CID 129076673
[4-(propylcarbamoyloxy)phenyl]methyl 2,2-dimethylpropanoate
CID 58962186
2-[4-(butylamino)phenyl]-N-methylacetamide
CID 43714159
methyl 3-[4-(butylamino)phenyl]propanoate
CID 71061016
benzyl 3-[4-(nonadecylamino)phenyl]propanoate
CID 20525921
[4-(propylamino)phenyl] 2,2-dimethylpropanoate
CID 82532439
1-[4-(butylamino)phenyl]-3-methylurea
CID 43744434
ethyl 2-[4-(heptylamino)phenoxy]-2-methylpropanoate
CID 59036087
(4-phenylmethoxyphenyl)methyl 2,2-dimethylpropanoate
CID 70968645
2-(methylamino)ethyl 4-(butylamino)benzoate
CID 129194596
2-(butylamino)ethyl 2,2-dimethylpropanoate
CID 82532408

Frequently Asked Questions

What is the IUPAC name of [4-(butylamino)phenyl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [4-(butylamino)phenyl]methyl 2,2-dimethylpropanoate (CID 146908653) is [4-(butylamino)phenyl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [4-(butylamino)phenyl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [4-(butylamino)phenyl]methyl 2,2-dimethylpropanoate is CCCCNc1ccc(COC(=O)C(C)(C)C)cc1.
What is the InChIKey of [4-(butylamino)phenyl]methyl 2,2-dimethylpropanoate?
The InChIKey is AAWGKSOQNJBCLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2/c1-5-6-11-17-14-9-7-13(8-10-14)12-19-15(18)16(2,3)4/h7-10,17H,5-6,11-12H2,1-4H3.
What are the key properties of [4-(butylamino)phenyl]methyl 2,2-dimethylpropanoate?
[4-(butylamino)phenyl]methyl 2,2-dimethylpropanoate has a molecular weight of 263.38 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(butylamino)phenyl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 146908653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).