ethyl 3-(4-tert-butylphenyl)-3-(propylamino)propanoate

C18H29NO2 — CID 65235735

IUPACethyl 3-(4-tert-butylphenyl)-3-(propylamino)propanoate
SMILESCCCNC(CC(=O)OCC)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C18H29NO2/c1-6-12-19-16(13-17(20)21-7-2)14-8-10-15(11-9-14)18(3,4)5/h8-11,16,19H,6-7,12-13H2,1-5H3
InChIKeyRZXUUGGOSBAPNK-UHFFFAOYSA-N
MW291.44 g/mol
LogP3.98
Rot. Bonds7

About ethyl 3-(4-tert-butylphenyl)-3-(propylamino)propanoate

ethyl 3-(4-tert-butylphenyl)-3-(propylamino)propanoate (PubChem CID 65235735) has the molecular formula C18H29NO2 and a molecular weight of 291.44 g/mol. Its IUPAC name is ethyl 3-(4-tert-butylphenyl)-3-(propylamino)propanoate.

Molecular Properties

Compound Nameethyl 3-(4-tert-butylphenyl)-3-(propylamino)propanoate
PubChem CID65235735
Molecular FormulaC18H29NO2
Molecular Weight291.44 g/mol
Exact Mass291.22
IUPAC Nameethyl 3-(4-tert-butylphenyl)-3-(propylamino)propanoate
SMILESCCCNC(CC(=O)OCC)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C18H29NO2/c1-6-12-19-16(13-17(20)21-7-2)14-8-10-15(11-9-14)18(3,4)5/h8-11,16,19H,6-7,12-13H2,1-5H3
InChIKeyRZXUUGGOSBAPNK-UHFFFAOYSA-N
XLogP3.98
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-tert-butylphenyl)-3-(propylamino)propanamide
CID 65236000
methyl 3-(propylamino)-3-[4-(trifluoromethyl)phenyl]propanoate
CID 65235964
2-(4-tert-butylphenyl)-2-(propylamino)ethanol
CID 61054986
1-(4-tert-butylphenyl)-N-propylethane-1,2-diamine
CID 62066764
ethyl 3-(propylamino)-3-pyridin-3-ylpropanoate
CID 65235826
ethyl (3S)-3-[(4-tert-butylbenzoyl)amino]-3-(4-methoxyphenyl)propanoate
CID 7044467
methyl 3-(3,4-dimethylphenyl)-3-(propylamino)propanoate
CID 65235819
1-(4-tert-butylphenyl)-3-methoxy-N-propylpropan-1-amine
CID 55085543
ethyl (2S)-2-(4-tert-butylphenyl)-2-hydroxyacetate
CID 94376486
ethyl 4-(4-tert-butylphenyl)-3-(ethylamino)butanoate
CID 82351797
ethyl 3-(ethylamino)-3-(4-methoxyphenyl)propanoate
CID 65233826
ethyl 3-(2,4-dimethylphenyl)-3-(propylamino)propanoate
CID 65235879

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-tert-butylphenyl)-3-(propylamino)propanoate?
The IUPAC name of ethyl 3-(4-tert-butylphenyl)-3-(propylamino)propanoate (CID 65235735) is ethyl 3-(4-tert-butylphenyl)-3-(propylamino)propanoate.
What is the SMILES notation for ethyl 3-(4-tert-butylphenyl)-3-(propylamino)propanoate?
The canonical SMILES for ethyl 3-(4-tert-butylphenyl)-3-(propylamino)propanoate is CCCNC(CC(=O)OCC)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of ethyl 3-(4-tert-butylphenyl)-3-(propylamino)propanoate?
The InChIKey is RZXUUGGOSBAPNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO2/c1-6-12-19-16(13-17(20)21-7-2)14-8-10-15(11-9-14)18(3,4)5/h8-11,16,19H,6-7,12-13H2,1-5H3.
What are the key properties of ethyl 3-(4-tert-butylphenyl)-3-(propylamino)propanoate?
ethyl 3-(4-tert-butylphenyl)-3-(propylamino)propanoate has a molecular weight of 291.44 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-tert-butylphenyl)-3-(propylamino)propanoate is sourced from PubChem (CID 65235735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).