ethyl 4-(4-tert-butylphenyl)-3-(methylamino)butanoate

C17H27NO2 — CID 82351798

IUPACethyl 4-(4-tert-butylphenyl)-3-(methylamino)butanoate
SMILESCCOC(=O)CC(Cc1ccc(C(C)(C)C)cc1)NC
InChIInChI=1S/C17H27NO2/c1-6-20-16(19)12-15(18-5)11-13-7-9-14(10-8-13)17(2,3)4/h7-10,15,18H,6,11-12H2,1-5H3
InChIKeyAWPYRVPDHYEPEK-UHFFFAOYSA-N
MW277.41 g/mol
LogP3.07
Rot. Bonds6

About ethyl 4-(4-tert-butylphenyl)-3-(methylamino)butanoate

ethyl 4-(4-tert-butylphenyl)-3-(methylamino)butanoate (PubChem CID 82351798) has the molecular formula C17H27NO2 and a molecular weight of 277.41 g/mol. Its IUPAC name is ethyl 4-(4-tert-butylphenyl)-3-(methylamino)butanoate.

Molecular Properties

Compound Nameethyl 4-(4-tert-butylphenyl)-3-(methylamino)butanoate
PubChem CID82351798
Molecular FormulaC17H27NO2
Molecular Weight277.41 g/mol
Exact Mass277.20
IUPAC Nameethyl 4-(4-tert-butylphenyl)-3-(methylamino)butanoate
SMILESCCOC(=O)CC(Cc1ccc(C(C)(C)C)cc1)NC
InChIInChI=1S/C17H27NO2/c1-6-20-16(19)12-15(18-5)11-13-7-9-14(10-8-13)17(2,3)4/h7-10,15,18H,6,11-12H2,1-5H3
InChIKeyAWPYRVPDHYEPEK-UHFFFAOYSA-N
XLogP3.07
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-(4-tert-butylphenyl)-3-(ethylamino)butanoate
CID 82351797
ethyl (3S)-4-(4-tert-butylphenyl)-3-hydroxybutanoate
CID 125465976
diethyl 2-[(4-tert-butylphenyl)methyl]propanedioate
CID 15767037
ethyl 2-amino-3-(4-tert-butylphenyl)propanoate
CID 3527165
ethyl 3-(ethylamino)-4-(4-methylphenyl)butanoate
CID 82351703
ethyl 3-(ethylamino)-4-(4-ethylphenyl)butanoate
CID 82351733
ethyl 4-(4-methylphenyl)-3-(propylamino)butanoate
CID 82351699
1-(4-tert-butylphenyl)-N-methylhexan-2-amine
CID 79405338
1-(4-tert-butylphenyl)-3-ethylsulfanyl-N-methylpropan-2-amine
CID 65127961
(4S)-4-(methylamino)-5-(4-methylphenyl)pentan-2-one
CID 170393708
1-(4-tert-butylphenyl)-5-methoxy-N-methylhexan-2-amine
CID 105136196
ethyl 3-(4-tert-butylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 69400252

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-tert-butylphenyl)-3-(methylamino)butanoate?
The IUPAC name of ethyl 4-(4-tert-butylphenyl)-3-(methylamino)butanoate (CID 82351798) is ethyl 4-(4-tert-butylphenyl)-3-(methylamino)butanoate.
What is the SMILES notation for ethyl 4-(4-tert-butylphenyl)-3-(methylamino)butanoate?
The canonical SMILES for ethyl 4-(4-tert-butylphenyl)-3-(methylamino)butanoate is CCOC(=O)CC(Cc1ccc(C(C)(C)C)cc1)NC.
What is the InChIKey of ethyl 4-(4-tert-butylphenyl)-3-(methylamino)butanoate?
The InChIKey is AWPYRVPDHYEPEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2/c1-6-20-16(19)12-15(18-5)11-13-7-9-14(10-8-13)17(2,3)4/h7-10,15,18H,6,11-12H2,1-5H3.
What are the key properties of ethyl 4-(4-tert-butylphenyl)-3-(methylamino)butanoate?
ethyl 4-(4-tert-butylphenyl)-3-(methylamino)butanoate has a molecular weight of 277.41 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-tert-butylphenyl)-3-(methylamino)butanoate is sourced from PubChem (CID 82351798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).