methyl 4-[(4-propan-2-ylphenyl)methylamino]butanoate

C15H23NO2 — CID 54917794

IUPACmethyl 4-[(4-propan-2-ylphenyl)methylamino]butanoate
SMILESCOC(=O)CCCNCc1ccc(C(C)C)cc1
InChIInChI=1S/C15H23NO2/c1-12(2)14-8-6-13(7-9-14)11-16-10-4-5-15(17)18-3/h6-9,12,16H,4-5,10-11H2,1-3H3
InChIKeySEHISEWFWIORAQ-UHFFFAOYSA-N
MW249.35 g/mol
LogP2.85
Rot. Bonds7

About methyl 4-[(4-propan-2-ylphenyl)methylamino]butanoate

methyl 4-[(4-propan-2-ylphenyl)methylamino]butanoate (PubChem CID 54917794) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is methyl 4-[(4-propan-2-ylphenyl)methylamino]butanoate.

Molecular Properties

Compound Namemethyl 4-[(4-propan-2-ylphenyl)methylamino]butanoate
PubChem CID54917794
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Namemethyl 4-[(4-propan-2-ylphenyl)methylamino]butanoate
SMILESCOC(=O)CCCNCc1ccc(C(C)C)cc1
InChIInChI=1S/C15H23NO2/c1-12(2)14-8-6-13(7-9-14)11-16-10-4-5-15(17)18-3/h6-9,12,16H,4-5,10-11H2,1-3H3
InChIKeySEHISEWFWIORAQ-UHFFFAOYSA-N
XLogP2.85
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 52.85
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-[(4-propan-2-ylphenyl)methylamino]butanamide
CID 60863561
4-(2-methoxyethoxy)-N-[(4-propan-2-ylphenyl)methyl]butan-1-amine
CID 115600157
methyl 4-[[4-(2-amino-2-oxoethoxy)phenyl]methylamino]butanoate
CID 60782524
4-iodo-N-[(4-propan-2-ylphenyl)methyl]butan-1-amine
CID 106844555
N-[(4-propan-2-ylphenyl)methyl]pentan-1-amine;hydrochloride
CID 17331857
methyl 4-[(3-methylphenyl)methylamino]butanoate
CID 60694757
4-chloro-N-[(4-propan-2-ylphenyl)methyl]pentan-1-amine
CID 106122009
ethyl 4-[(4-methylphenyl)methylamino]butanoate
CID 60687567
methyl 8-[[4-(4-ethoxy-4-oxobutyl)phenyl]methylamino]octanoate
CID 129315330
methyl 4-[[(E)-3-(4-propan-2-ylphenyl)prop-2-enoyl]amino]butanoate
CID 102534511
N'-[3-[(4-propan-2-ylphenyl)methylamino]propyl]butane-1,4-diamine
CID 58965144
2-fluoro-N-[(4-propan-2-ylphenyl)methyl]ethanamine
CID 80695833

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-propan-2-ylphenyl)methylamino]butanoate?
The IUPAC name of methyl 4-[(4-propan-2-ylphenyl)methylamino]butanoate (CID 54917794) is methyl 4-[(4-propan-2-ylphenyl)methylamino]butanoate.
What is the SMILES notation for methyl 4-[(4-propan-2-ylphenyl)methylamino]butanoate?
The canonical SMILES for methyl 4-[(4-propan-2-ylphenyl)methylamino]butanoate is COC(=O)CCCNCc1ccc(C(C)C)cc1.
What is the InChIKey of methyl 4-[(4-propan-2-ylphenyl)methylamino]butanoate?
The InChIKey is SEHISEWFWIORAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2/c1-12(2)14-8-6-13(7-9-14)11-16-10-4-5-15(17)18-3/h6-9,12,16H,4-5,10-11H2,1-3H3.
What are the key properties of methyl 4-[(4-propan-2-ylphenyl)methylamino]butanoate?
methyl 4-[(4-propan-2-ylphenyl)methylamino]butanoate has a molecular weight of 249.35 g/mol, XLogP of 2.85, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-propan-2-ylphenyl)methylamino]butanoate is sourced from PubChem (CID 54917794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).