methyl 3-(dimethylamino)-3-(4-propan-2-ylphenyl)propanoate

C15H23NO2 — CID 116910166

IUPACmethyl 3-(dimethylamino)-3-(4-propan-2-ylphenyl)propanoate
SMILESCOC(=O)CC(c1ccc(C(C)C)cc1)N(C)C
InChIInChI=1S/C15H23NO2/c1-11(2)12-6-8-13(9-7-12)14(16(3)4)10-15(17)18-5/h6-9,11,14H,10H2,1-5H3
InChIKeyCFDBCCSHASVKQN-UHFFFAOYSA-N
MW249.35 g/mol
LogP2.98
Rot. Bonds5

About methyl 3-(dimethylamino)-3-(4-propan-2-ylphenyl)propanoate

methyl 3-(dimethylamino)-3-(4-propan-2-ylphenyl)propanoate (PubChem CID 116910166) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is methyl 3-(dimethylamino)-3-(4-propan-2-ylphenyl)propanoate.

Molecular Properties

Compound Namemethyl 3-(dimethylamino)-3-(4-propan-2-ylphenyl)propanoate
PubChem CID116910166
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Namemethyl 3-(dimethylamino)-3-(4-propan-2-ylphenyl)propanoate
SMILESCOC(=O)CC(c1ccc(C(C)C)cc1)N(C)C
InChIInChI=1S/C15H23NO2/c1-11(2)12-6-8-13(9-7-12)14(16(3)4)10-15(17)18-5/h6-9,11,14H,10H2,1-5H3
InChIKeyCFDBCCSHASVKQN-UHFFFAOYSA-N
XLogP2.98
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-amino-3-(4-propan-2-ylphenyl)propanoate;hydrochloride
CID 137346948
methyl 2-(N-methyl-4-propan-2-ylanilino)acetate
CID 115232732
methyl 3-(3-bromo-4-methoxyphenyl)-3-(dimethylamino)propanoate
CID 116910189
methyl 3-(dimethylamino)-3-(3-methoxyphenyl)propanoate
CID 116910243
methyl 3-(3-bromophenyl)-3-(dimethylamino)propanoate
CID 116910238
methyl (3R)-3-(4-chlorophenyl)butanoate
CID 11148562
methyl 3-(3H-benzimidazol-5-yl)-3-(dimethylamino)propanoate
CID 116910225
methyl 3-(dimethylamino)-3-(1-methylbenzimidazol-5-yl)propanoate
CID 116910227
N,N,N'-trimethyl-1-(4-propan-2-ylphenyl)ethane-1,2-diamine
CID 22692516
methyl (3S)-3-(4-methylphenyl)butanoate
CID 10511947
methyl 2-[(4-propan-2-ylbenzoyl)amino]acetate
CID 43404732
methyl N-methyl-N-[(4-propan-2-ylphenyl)methyl]carbamate
CID 115190583

Frequently Asked Questions

What is the IUPAC name of methyl 3-(dimethylamino)-3-(4-propan-2-ylphenyl)propanoate?
The IUPAC name of methyl 3-(dimethylamino)-3-(4-propan-2-ylphenyl)propanoate (CID 116910166) is methyl 3-(dimethylamino)-3-(4-propan-2-ylphenyl)propanoate.
What is the SMILES notation for methyl 3-(dimethylamino)-3-(4-propan-2-ylphenyl)propanoate?
The canonical SMILES for methyl 3-(dimethylamino)-3-(4-propan-2-ylphenyl)propanoate is COC(=O)CC(c1ccc(C(C)C)cc1)N(C)C.
What is the InChIKey of methyl 3-(dimethylamino)-3-(4-propan-2-ylphenyl)propanoate?
The InChIKey is CFDBCCSHASVKQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2/c1-11(2)12-6-8-13(9-7-12)14(16(3)4)10-15(17)18-5/h6-9,11,14H,10H2,1-5H3.
What are the key properties of methyl 3-(dimethylamino)-3-(4-propan-2-ylphenyl)propanoate?
methyl 3-(dimethylamino)-3-(4-propan-2-ylphenyl)propanoate has a molecular weight of 249.35 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(dimethylamino)-3-(4-propan-2-ylphenyl)propanoate is sourced from PubChem (CID 116910166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).