[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

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Related Compounds

(4-tert-butyl-3,5-dimethylphenyl)methyl 2,2-dimethylpropanoate
CID 162276066
[2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl 2,2-dimethylpropanoate
CID 153012933
1-[4-(2,2-dimethylpropylamino)phenyl]ethyl 2,2-dimethylpropanoate
CID 158338818
ethyl 3-(2,2-dimethylpropylamino)benzoate
CID 61325546
methyl 3-(4-bromo-3-methylanilino)-2,2-dimethylpropanoate
CID 79630296
dimethyl 4-(2,2-dimethylpropanoyloxymethyl)-2-hydroxybenzene-1,3-dicarboxylate
CID 10805898
[4-(methylamino)phenyl]methyl 2,2-dimethylpropanoate;molecular hydrogen
CID 142561776
(2,4-dimethylphenyl)methyl 2,4,4-trimethylpentanoate
CID 102345880
4-[(3-amino-2,2-difluoropropyl)amino]-2-methylbenzamide
CID 114384441
1-[4-(2,2-dimethylpropylamino)-2-hydroxyphenyl]ethanone
CID 159309537
2-amino-N-(4-ethyl-3-methylphenyl)acetamide
CID 130495605
[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl methanesulfonate
CID 87119211

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).