ethane;2-[ethyl(propyl)amino]ethyl 2-ethyl-2,4-dimethylpentanoate

C20H45NO2 — CID 142590813

IUPACethane;2-[ethyl(propyl)amino]ethyl 2-ethyl-2,4-dimethylpentanoate
SMILESCC.CC.CCCN(CC)CCOC(=O)C(C)(CC)CC(C)C
InChIInChI=1S/C16H33NO2.2C2H6/c1-7-10-17(9-3)11-12-19-15(18)16(6,8-2)13-14(4)5;2*1-2/h14H,7-13H2,1-6H3;2*1-2H3
InChIKeyHSFYWMORYHTJCR-UHFFFAOYSA-N
MW331.59 g/mol
LogP5.78
Rot. Bonds10

About ethane;2-[ethyl(propyl)amino]ethyl 2-ethyl-2,4-dimethylpentanoate

ethane;2-[ethyl(propyl)amino]ethyl 2-ethyl-2,4-dimethylpentanoate (PubChem CID 142590813) has the molecular formula C20H45NO2 and a molecular weight of 331.59 g/mol. Its IUPAC name is ethane;2-[ethyl(propyl)amino]ethyl 2-ethyl-2,4-dimethylpentanoate.

Molecular Properties

Compound Nameethane;2-[ethyl(propyl)amino]ethyl 2-ethyl-2,4-dimethylpentanoate
PubChem CID142590813
Molecular FormulaC20H45NO2
Molecular Weight331.59 g/mol
Exact Mass331.35
IUPAC Nameethane;2-[ethyl(propyl)amino]ethyl 2-ethyl-2,4-dimethylpentanoate
SMILESCC.CC.CCCN(CC)CCOC(=O)C(C)(CC)CC(C)C
InChIInChI=1S/C16H33NO2.2C2H6/c1-7-10-17(9-3)11-12-19-15(18)16(6,8-2)13-14(4)5;2*1-2/h14H,7-13H2,1-6H3;2*1-2H3
InChIKeyHSFYWMORYHTJCR-UHFFFAOYSA-N
XLogP5.78
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.59
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[ethyl(propyl)amino]ethyl 2,4-dimethyl-2-propan-2-ylpentanoate
CID 118568248
2-(dipropylamino)ethyl 2,4-dimethyl-2-propan-2-ylpentanoate;ethane
CID 142590810
2-(dimethylamino)ethyl 2-tert-butyl-2,4-dimethylpentanoate
CID 137436474
2-(diethylamino)ethyl 2-hydroxy-4-methyl-2-phenylpentanoate;hydrochloride
CID 20833921
tert-butyl 2-ethyl-2,4-dimethylpentanoate
CID 90805514
2-(diethylamino)ethyl 2-iodo-2-methylpropanoate
CID 162508851
2-(diethylamino)ethyl 4-methyl-2,2-diphenylpentanoate
CID 10406675
cyclohexyloxymethyl 2-ethyl-2,4-dimethylpentanoate
CID 134286062
2-[2-(2-ethyl-2,4-dimethylpentanoyl)oxyethoxycarbonyl]cyclohexane-1-carboxylic acid
CID 123665169
tris[2-(dibutylamino)ethyl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 134463645
2-(dibutylamino)ethyl 2-ethyl-2,3-dimethylbutanoate
CID 144974044
1-O-[2-(dimethylamino)ethyl] 5-O-methyl 2,2,4-trimethyl-4-(2-methylpropyl)pentanedioate
CID 131969809

Frequently Asked Questions

What is the IUPAC name of ethane;2-[ethyl(propyl)amino]ethyl 2-ethyl-2,4-dimethylpentanoate?
The IUPAC name of ethane;2-[ethyl(propyl)amino]ethyl 2-ethyl-2,4-dimethylpentanoate (CID 142590813) is ethane;2-[ethyl(propyl)amino]ethyl 2-ethyl-2,4-dimethylpentanoate.
What is the SMILES notation for ethane;2-[ethyl(propyl)amino]ethyl 2-ethyl-2,4-dimethylpentanoate?
The canonical SMILES for ethane;2-[ethyl(propyl)amino]ethyl 2-ethyl-2,4-dimethylpentanoate is CC.CC.CCCN(CC)CCOC(=O)C(C)(CC)CC(C)C.
What is the InChIKey of ethane;2-[ethyl(propyl)amino]ethyl 2-ethyl-2,4-dimethylpentanoate?
The InChIKey is HSFYWMORYHTJCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33NO2.2C2H6/c1-7-10-17(9-3)11-12-19-15(18)16(6,8-2)13-14(4)5;2*1-2/h14H,7-13H2,1-6H3;2*1-2H3.
What are the key properties of ethane;2-[ethyl(propyl)amino]ethyl 2-ethyl-2,4-dimethylpentanoate?
ethane;2-[ethyl(propyl)amino]ethyl 2-ethyl-2,4-dimethylpentanoate has a molecular weight of 331.59 g/mol, XLogP of 5.78, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[ethyl(propyl)amino]ethyl 2-ethyl-2,4-dimethylpentanoate is sourced from PubChem (CID 142590813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).