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

C18H29NO2 — CID 64541814

IUPACethyl 3-(4-tert-butylphenyl)-3-(dimethylamino)butanoate
SMILESCCOC(=O)CC(C)(c1ccc(C(C)(C)C)cc1)N(C)C
InChIInChI=1S/C18H29NO2/c1-8-21-16(20)13-18(5,19(6)7)15-11-9-14(10-12-15)17(2,3)4/h9-12H,8,13H2,1-7H3
InChIKeyDFSYAOFCHYUSSL-UHFFFAOYSA-N
MW291.44 g/mol
LogP3.71
Rot. Bonds5

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

ethyl 3-(4-tert-butylphenyl)-3-(dimethylamino)butanoate (PubChem CID 64541814) has the molecular formula C18H29NO2 and a molecular weight of 291.44 g/mol. Its IUPAC name is ethyl 3-(4-tert-butylphenyl)-3-(dimethylamino)butanoate.

Molecular Properties

Compound Nameethyl 3-(4-tert-butylphenyl)-3-(dimethylamino)butanoate
PubChem CID64541814
Molecular FormulaC18H29NO2
Molecular Weight291.44 g/mol
Exact Mass291.22
IUPAC Nameethyl 3-(4-tert-butylphenyl)-3-(dimethylamino)butanoate
SMILESCCOC(=O)CC(C)(c1ccc(C(C)(C)C)cc1)N(C)C
InChIInChI=1S/C18H29NO2/c1-8-21-16(20)13-18(5,19(6)7)15-11-9-14(10-12-15)17(2,3)4/h9-12H,8,13H2,1-7H3
InChIKeyDFSYAOFCHYUSSL-UHFFFAOYSA-N
XLogP3.71
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 3-(4-tert-butylphenyl)-3-(dimethylamino)butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 3-(4-chlorophenyl)-3-(diethylamino)butanoate
CID 64539061
ethyl 2-amino-2-(4-tert-butylphenyl)propanoate
CID 3918819
ethyl 3-(4-bromophenyl)-3-(dimethylamino)pentanoate
CID 64539878
ethyl 3-(diethylamino)-3-(3,4-difluorophenyl)butanoate
CID 64540103
ethyl 3-(dimethylamino)-5-methyl-3-phenylhexanoate
CID 64542234
ethyl 3-(4-ethoxyphenyl)-3-hydroxybutanoate
CID 55071355
3-(4-tert-butylphenyl)-2-methylprop-2-enoic acid;ethyl 3-(4-tert-butylphenyl)-2-methylprop-2-enoate
CID 158462256
ethyl 2-[4-tert-butyl-2-(2-ethoxy-2-oxoethyl)phenyl]acetate
CID 140674164
diethyl 2-[(4-tert-butylphenyl)methyl]propanedioate
CID 15767037
ethyl 3-(4-bromophenyl)-3-fluorobutanoate
CID 146012954
ethyl (3S)-4-(4-tert-butylphenyl)-3-hydroxybutanoate
CID 125465976
ethyl 3-(4-chlorophenyl)-3-cyclopropyl-3-(dimethylamino)propanoate
CID 64539059

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-tert-butylphenyl)-3-(dimethylamino)butanoate?
The IUPAC name of ethyl 3-(4-tert-butylphenyl)-3-(dimethylamino)butanoate (CID 64541814) is ethyl 3-(4-tert-butylphenyl)-3-(dimethylamino)butanoate.
What is the SMILES notation for ethyl 3-(4-tert-butylphenyl)-3-(dimethylamino)butanoate?
The canonical SMILES for ethyl 3-(4-tert-butylphenyl)-3-(dimethylamino)butanoate is CCOC(=O)CC(C)(c1ccc(C(C)(C)C)cc1)N(C)C.
What is the InChIKey of ethyl 3-(4-tert-butylphenyl)-3-(dimethylamino)butanoate?
The InChIKey is DFSYAOFCHYUSSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO2/c1-8-21-16(20)13-18(5,19(6)7)15-11-9-14(10-12-15)17(2,3)4/h9-12H,8,13H2,1-7H3.
What are the key properties of ethyl 3-(4-tert-butylphenyl)-3-(dimethylamino)butanoate?
ethyl 3-(4-tert-butylphenyl)-3-(dimethylamino)butanoate has a molecular weight of 291.44 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-tert-butylphenyl)-3-(dimethylamino)butanoate is sourced from PubChem (CID 64541814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).