(3-methoxy-3-methylbutyl) 2-(3-aminophenyl)propanoate

C15H23NO3 — CID 106592409

IUPAC(3-methoxy-3-methylbutyl) 2-(3-aminophenyl)propanoate
SMILESCOC(C)(C)CCOC(=O)C(C)c1cccc(N)c1
InChIInChI=1S/C15H23NO3/c1-11(12-6-5-7-13(16)10-12)14(17)19-9-8-15(2,3)18-4/h5-7,10-11H,8-9,16H2,1-4H3
InChIKeyJZLFABQDHHOLHH-UHFFFAOYSA-N
MW265.35 g/mol
LogP2.73
Rot. Bonds6

About (3-methoxy-3-methylbutyl) 2-(3-aminophenyl)propanoate

(3-methoxy-3-methylbutyl) 2-(3-aminophenyl)propanoate (PubChem CID 106592409) has the molecular formula C15H23NO3 and a molecular weight of 265.35 g/mol. Its IUPAC name is (3-methoxy-3-methylbutyl) 2-(3-aminophenyl)propanoate.

Molecular Properties

Compound Name(3-methoxy-3-methylbutyl) 2-(3-aminophenyl)propanoate
PubChem CID106592409
Molecular FormulaC15H23NO3
Molecular Weight265.35 g/mol
Exact Mass265.17
IUPAC Name(3-methoxy-3-methylbutyl) 2-(3-aminophenyl)propanoate
SMILESCOC(C)(C)CCOC(=O)C(C)c1cccc(N)c1
InChIInChI=1S/C15H23NO3/c1-11(12-6-5-7-13(16)10-12)14(17)19-9-8-15(2,3)18-4/h5-7,10-11H,8-9,16H2,1-4H3
InChIKeyJZLFABQDHHOLHH-UHFFFAOYSA-N
XLogP2.73
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[1-(3-methoxy-3-methylbutoxy)ethyl]aniline
CID 106665054
1-(3-aminophenyl)-4-methoxy-4-methylpentan-1-ol
CID 106695946
2-hydroxypropyl 2-(3-aminophenyl)propanoate
CID 106592560
2-(2-hydroxyethoxy)ethyl 2-(3-aminophenyl)propanoate
CID 106592581
4-cyanobutyl 2-(3-aminophenyl)propanoate
CID 106592466
2-(3-aminophenyl)-N-(3,3-dimethylbutyl)propanamide
CID 106591847
3-pyrrolidin-1-ylpropyl 2-(3-aminophenyl)propanoate
CID 106592484
tert-butyl N-[2-[2-(3-aminophenyl)propanoylamino]ethyl]carbamate
CID 106591886
2-(3-aminophenyl)-N,N-bis(2-methoxyethyl)propanamide
CID 106590951
(4-fluorophenyl)methyl 2-(3-aminophenyl)propanoate
CID 106592381
2-(3-aminophenyl)propanoate
CID 71650577
2-(3-aminophenyl)-N-methoxy-N-methylpropanamide
CID 106590965

Frequently Asked Questions

What is the IUPAC name of (3-methoxy-3-methylbutyl) 2-(3-aminophenyl)propanoate?
The IUPAC name of (3-methoxy-3-methylbutyl) 2-(3-aminophenyl)propanoate (CID 106592409) is (3-methoxy-3-methylbutyl) 2-(3-aminophenyl)propanoate.
What is the SMILES notation for (3-methoxy-3-methylbutyl) 2-(3-aminophenyl)propanoate?
The canonical SMILES for (3-methoxy-3-methylbutyl) 2-(3-aminophenyl)propanoate is COC(C)(C)CCOC(=O)C(C)c1cccc(N)c1.
What is the InChIKey of (3-methoxy-3-methylbutyl) 2-(3-aminophenyl)propanoate?
The InChIKey is JZLFABQDHHOLHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3/c1-11(12-6-5-7-13(16)10-12)14(17)19-9-8-15(2,3)18-4/h5-7,10-11H,8-9,16H2,1-4H3.
What are the key properties of (3-methoxy-3-methylbutyl) 2-(3-aminophenyl)propanoate?
(3-methoxy-3-methylbutyl) 2-(3-aminophenyl)propanoate has a molecular weight of 265.35 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxy-3-methylbutyl) 2-(3-aminophenyl)propanoate is sourced from PubChem (CID 106592409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).