[4-(2,2-dimethylpropylamino)-2-methylphenyl]methyl 2,2-dimethylpropanoate

C18H29NO2 — CID 158338817

IUPAC[4-(2,2-dimethylpropylamino)-2-methylphenyl]methyl 2,2-dimethylpropanoate
SMILESCc1cc(NCC(C)(C)C)ccc1COC(=O)C(C)(C)C
InChIInChI=1S/C18H29NO2/c1-13-10-15(19-12-17(2,3)4)9-8-14(13)11-21-16(20)18(5,6)7/h8-10,19H,11-12H2,1-7H3
InChIKeyNYEKSZXPOYUCLN-UHFFFAOYSA-N
MW291.44 g/mol
LogP4.54
Rot. Bonds4

About [4-(2,2-dimethylpropylamino)-2-methylphenyl]methyl 2,2-dimethylpropanoate

[4-(2,2-dimethylpropylamino)-2-methylphenyl]methyl 2,2-dimethylpropanoate (PubChem CID 158338817) has the molecular formula C18H29NO2 and a molecular weight of 291.44 g/mol. Its IUPAC name is [4-(2,2-dimethylpropylamino)-2-methylphenyl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-(2,2-dimethylpropylamino)-2-methylphenyl]methyl 2,2-dimethylpropanoate
PubChem CID158338817
Molecular FormulaC18H29NO2
Molecular Weight291.44 g/mol
Exact Mass291.22
IUPAC Name[4-(2,2-dimethylpropylamino)-2-methylphenyl]methyl 2,2-dimethylpropanoate
SMILESCc1cc(NCC(C)(C)C)ccc1COC(=O)C(C)(C)C
InChIInChI=1S/C18H29NO2/c1-13-10-15(19-12-17(2,3)4)9-8-14(13)11-21-16(20)18(5,6)7/h8-10,19H,11-12H2,1-7H3
InChIKeyNYEKSZXPOYUCLN-UHFFFAOYSA-N
XLogP4.54
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [4-(2,2-dimethylpropylamino)-2-methylphenyl]methyl 2,2-dimethylpropanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-(2,2-dimethylpropylamino)-2-methylphenyl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [4-(2,2-dimethylpropylamino)-2-methylphenyl]methyl 2,2-dimethylpropanoate (CID 158338817) is [4-(2,2-dimethylpropylamino)-2-methylphenyl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [4-(2,2-dimethylpropylamino)-2-methylphenyl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [4-(2,2-dimethylpropylamino)-2-methylphenyl]methyl 2,2-dimethylpropanoate is Cc1cc(NCC(C)(C)C)ccc1COC(=O)C(C)(C)C.
What is the InChIKey of [4-(2,2-dimethylpropylamino)-2-methylphenyl]methyl 2,2-dimethylpropanoate?
The InChIKey is NYEKSZXPOYUCLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO2/c1-13-10-15(19-12-17(2,3)4)9-8-14(13)11-21-16(20)18(5,6)7/h8-10,19H,11-12H2,1-7H3.
What are the key properties of [4-(2,2-dimethylpropylamino)-2-methylphenyl]methyl 2,2-dimethylpropanoate?
[4-(2,2-dimethylpropylamino)-2-methylphenyl]methyl 2,2-dimethylpropanoate has a molecular weight of 291.44 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,2-dimethylpropylamino)-2-methylphenyl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 158338817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).