1-phenylethyl 6-amino-4,4-dimethylhexanoate

C16H25NO2 — CID 65285278

IUPAC1-phenylethyl 6-amino-4,4-dimethylhexanoate
SMILESCC(OC(=O)CCC(C)(C)CCN)c1ccccc1
InChIInChI=1S/C16H25NO2/c1-13(14-7-5-4-6-8-14)19-15(18)9-10-16(2,3)11-12-17/h4-8,13H,9-12,17H2,1-3H3
InChIKeyLTBLUAFOPGPENR-UHFFFAOYSA-N
MW263.38 g/mol
LogP3.45
Rot. Bonds7

About 1-phenylethyl 6-amino-4,4-dimethylhexanoate

1-phenylethyl 6-amino-4,4-dimethylhexanoate (PubChem CID 65285278) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is 1-phenylethyl 6-amino-4,4-dimethylhexanoate.

Molecular Properties

Compound Name1-phenylethyl 6-amino-4,4-dimethylhexanoate
PubChem CID65285278
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Name1-phenylethyl 6-amino-4,4-dimethylhexanoate
SMILESCC(OC(=O)CCC(C)(C)CCN)c1ccccc1
InChIInChI=1S/C16H25NO2/c1-13(14-7-5-4-6-8-14)19-15(18)9-10-16(2,3)11-12-17/h4-8,13H,9-12,17H2,1-3H3
InChIKeyLTBLUAFOPGPENR-UHFFFAOYSA-N
XLogP3.45
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(1S)-1-phenylethyl] 2-aminoacetate
CID 92978574
1-phenylethyl 4-(tert-butylamino)butanoate
CID 160511213
1-phenylethyl 3-anilinopropanoate
CID 61277472
methane;1-phenylethyl butanoate
CID 175131064
6-amino-N,4,4-trimethyl-N-(1-phenylethyl)hexanamide
CID 65290678
2-[(6-amino-4,4-dimethylhexanoyl)amino]-2-phenylacetic acid
CID 65292247
[(1S)-1-phenylethyl] 3-phenylpropanoate
CID 102211488
[(1S)-1-phenylethyl] 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoate
CID 11227162
1-phenylethyl 4-(propan-2-ylamino)butanoate
CID 61278056
2,2-dimethylpropyl 1-phenylethyl carbonate
CID 162779027
1-phenylethyl butanoate;1-phenylethyl propanoate
CID 174922545
[(1R)-1-phenylethyl] 2-chloroacetate
CID 14113253

Frequently Asked Questions

What is the IUPAC name of 1-phenylethyl 6-amino-4,4-dimethylhexanoate?
The IUPAC name of 1-phenylethyl 6-amino-4,4-dimethylhexanoate (CID 65285278) is 1-phenylethyl 6-amino-4,4-dimethylhexanoate.
What is the SMILES notation for 1-phenylethyl 6-amino-4,4-dimethylhexanoate?
The canonical SMILES for 1-phenylethyl 6-amino-4,4-dimethylhexanoate is CC(OC(=O)CCC(C)(C)CCN)c1ccccc1.
What is the InChIKey of 1-phenylethyl 6-amino-4,4-dimethylhexanoate?
The InChIKey is LTBLUAFOPGPENR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2/c1-13(14-7-5-4-6-8-14)19-15(18)9-10-16(2,3)11-12-17/h4-8,13H,9-12,17H2,1-3H3.
What are the key properties of 1-phenylethyl 6-amino-4,4-dimethylhexanoate?
1-phenylethyl 6-amino-4,4-dimethylhexanoate has a molecular weight of 263.38 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylethyl 6-amino-4,4-dimethylhexanoate is sourced from PubChem (CID 65285278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).