1-[4-(2,2-dimethylpropylamino)phenyl]ethyl 2,2-dimethylpropanoate

C18H29NO2 — CID 158338818

IUPAC1-[4-(2,2-dimethylpropylamino)phenyl]ethyl 2,2-dimethylpropanoate
SMILESCC(OC(=O)C(C)(C)C)c1ccc(NCC(C)(C)C)cc1
InChIInChI=1S/C18H29NO2/c1-13(21-16(20)18(5,6)7)14-8-10-15(11-9-14)19-12-17(2,3)4/h8-11,13,19H,12H2,1-7H3
InChIKeyHKHCSZJVCUCVQL-UHFFFAOYSA-N
MW291.44 g/mol
LogP4.79
Rot. Bonds4

About 1-[4-(2,2-dimethylpropylamino)phenyl]ethyl 2,2-dimethylpropanoate

1-[4-(2,2-dimethylpropylamino)phenyl]ethyl 2,2-dimethylpropanoate (PubChem CID 158338818) has the molecular formula C18H29NO2 and a molecular weight of 291.44 g/mol. Its IUPAC name is 1-[4-(2,2-dimethylpropylamino)phenyl]ethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name1-[4-(2,2-dimethylpropylamino)phenyl]ethyl 2,2-dimethylpropanoate
PubChem CID158338818
Molecular FormulaC18H29NO2
Molecular Weight291.44 g/mol
Exact Mass291.22
IUPAC Name1-[4-(2,2-dimethylpropylamino)phenyl]ethyl 2,2-dimethylpropanoate
SMILESCC(OC(=O)C(C)(C)C)c1ccc(NCC(C)(C)C)cc1
InChIInChI=1S/C18H29NO2/c1-13(21-16(20)18(5,6)7)14-8-10-15(11-9-14)19-12-17(2,3)4/h8-11,13,19H,12H2,1-7H3
InChIKeyHKHCSZJVCUCVQL-UHFFFAOYSA-N
XLogP4.79
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 ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(2,2-dimethylpropylamino)-2-methylphenyl]methyl 2,2-dimethylpropanoate
CID 158338817
1-[4-(2,2-dimethylpropylamino)phenyl]-3-methylurea
CID 61324339
pentan-3-yl 2,2-dimethylpropanoate
CID 58621886
N-(2,2-dimethylpropyl)-4-methylaniline
CID 20674504
1-[4-(2-methylpropyl)phenyl]ethyl 2,2,2-trifluoroacetate
CID 132580322
1-phenylethyl 3-anilinopropanoate
CID 61277472
2-methyl-2-[(4-propan-2-ylanilino)methyl]butan-1-ol
CID 81411085
1-(2,2-dimethylpropyl)-3-[4-[1-(methylamino)ethyl]phenyl]urea
CID 61341881
2,2-dimethylpropyl 1-phenylethyl carbonate
CID 162779027
2-hydroxy-2-methyl-3-(4-propan-2-yloxyanilino)propanoic acid
CID 104643867
methyl 3-(4-tert-butylanilino)-2,2-dimethylpropanoate
CID 79629315
3-propylhexan-2-yl 2,2-dimethylpropanoate
CID 170042299

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,2-dimethylpropylamino)phenyl]ethyl 2,2-dimethylpropanoate?
The IUPAC name of 1-[4-(2,2-dimethylpropylamino)phenyl]ethyl 2,2-dimethylpropanoate (CID 158338818) is 1-[4-(2,2-dimethylpropylamino)phenyl]ethyl 2,2-dimethylpropanoate.
What is the SMILES notation for 1-[4-(2,2-dimethylpropylamino)phenyl]ethyl 2,2-dimethylpropanoate?
The canonical SMILES for 1-[4-(2,2-dimethylpropylamino)phenyl]ethyl 2,2-dimethylpropanoate is CC(OC(=O)C(C)(C)C)c1ccc(NCC(C)(C)C)cc1.
What is the InChIKey of 1-[4-(2,2-dimethylpropylamino)phenyl]ethyl 2,2-dimethylpropanoate?
The InChIKey is HKHCSZJVCUCVQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO2/c1-13(21-16(20)18(5,6)7)14-8-10-15(11-9-14)19-12-17(2,3)4/h8-11,13,19H,12H2,1-7H3.
What are the key properties of 1-[4-(2,2-dimethylpropylamino)phenyl]ethyl 2,2-dimethylpropanoate?
1-[4-(2,2-dimethylpropylamino)phenyl]ethyl 2,2-dimethylpropanoate has a molecular weight of 291.44 g/mol, XLogP of 4.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,2-dimethylpropylamino)phenyl]ethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 158338818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).