methyl 2-[1-(4-tert-butylphenyl)ethylamino]butanoate

C17H27NO2 — CID 115320207

IUPACmethyl 2-[1-(4-tert-butylphenyl)ethylamino]butanoate
SMILESCCC(NC(C)c1ccc(C(C)(C)C)cc1)C(=O)OC
InChIInChI=1S/C17H27NO2/c1-7-15(16(19)20-6)18-12(2)13-8-10-14(11-9-13)17(3,4)5/h8-12,15,18H,7H2,1-6H3
InChIKeyIKRREEBKWGTEQV-UHFFFAOYSA-N
MW277.41 g/mol
LogP3.59
Rot. Bonds5

About methyl 2-[1-(4-tert-butylphenyl)ethylamino]butanoate

methyl 2-[1-(4-tert-butylphenyl)ethylamino]butanoate (PubChem CID 115320207) has the molecular formula C17H27NO2 and a molecular weight of 277.41 g/mol. Its IUPAC name is methyl 2-[1-(4-tert-butylphenyl)ethylamino]butanoate.

Molecular Properties

Compound Namemethyl 2-[1-(4-tert-butylphenyl)ethylamino]butanoate
PubChem CID115320207
Molecular FormulaC17H27NO2
Molecular Weight277.41 g/mol
Exact Mass277.20
IUPAC Namemethyl 2-[1-(4-tert-butylphenyl)ethylamino]butanoate
SMILESCCC(NC(C)c1ccc(C(C)(C)C)cc1)C(=O)OC
InChIInChI=1S/C17H27NO2/c1-7-15(16(19)20-6)18-12(2)13-8-10-14(11-9-13)17(3,4)5/h8-12,15,18H,7H2,1-6H3
InChIKeyIKRREEBKWGTEQV-UHFFFAOYSA-N
XLogP3.59
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[1-(3,4-dimethoxyphenyl)ethylamino]butanoate
CID 115353213
methyl 2-[1-(1H-pyrazol-4-yl)ethylamino]butanoate
CID 104953289
methyl 2-[1-(3-bromophenyl)ethylamino]butanoate
CID 113292365
methyl 2-[[(1S)-1-(3-fluorophenyl)ethyl]amino]butanoate
CID 113292653
ethyl 2-[1-(4-bromophenyl)ethylamino]butanoate
CID 64669154
methyl 2-[[(1R)-1-pyridin-3-ylethyl]amino]butanoate
CID 115353559
ethyl (2S)-2-[[(1S)-1-phenylethyl]amino]butanoate
CID 101344394
3-[1-(4-tert-butylphenyl)ethylamino]butanamide
CID 115676438
methyl (2S)-2-(4-tert-butylphenyl)pentanoate
CID 93492943
methyl 2-(3,3-dimethylbutan-2-ylamino)butanoate
CID 104827622
methyl 2-[[(1R)-1-(furan-2-yl)ethyl]amino]butanoate
CID 115353555
ethyl (2R)-2-[[(1R)-1-(4-cyanophenyl)ethyl]amino]butanoate
CID 66652843

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(4-tert-butylphenyl)ethylamino]butanoate?
The IUPAC name of methyl 2-[1-(4-tert-butylphenyl)ethylamino]butanoate (CID 115320207) is methyl 2-[1-(4-tert-butylphenyl)ethylamino]butanoate.
What is the SMILES notation for methyl 2-[1-(4-tert-butylphenyl)ethylamino]butanoate?
The canonical SMILES for methyl 2-[1-(4-tert-butylphenyl)ethylamino]butanoate is CCC(NC(C)c1ccc(C(C)(C)C)cc1)C(=O)OC.
What is the InChIKey of methyl 2-[1-(4-tert-butylphenyl)ethylamino]butanoate?
The InChIKey is IKRREEBKWGTEQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2/c1-7-15(16(19)20-6)18-12(2)13-8-10-14(11-9-13)17(3,4)5/h8-12,15,18H,7H2,1-6H3.
What are the key properties of methyl 2-[1-(4-tert-butylphenyl)ethylamino]butanoate?
methyl 2-[1-(4-tert-butylphenyl)ethylamino]butanoate has a molecular weight of 277.41 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(4-tert-butylphenyl)ethylamino]butanoate is sourced from PubChem (CID 115320207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).