ethyl 2-(4,4-dimethylpentylamino)-2-methylpropanoate

C13H27NO2 — CID 87560965

IUPACethyl 2-(4,4-dimethylpentylamino)-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)NCCCC(C)(C)C
InChIInChI=1S/C13H27NO2/c1-7-16-11(15)13(5,6)14-10-8-9-12(2,3)4/h14H,7-10H2,1-6H3
InChIKeyWSOZRUHZZGIPHU-UHFFFAOYSA-N
MW229.36 g/mol
LogP2.74
Rot. Bonds6

About ethyl 2-(4,4-dimethylpentylamino)-2-methylpropanoate

ethyl 2-(4,4-dimethylpentylamino)-2-methylpropanoate (PubChem CID 87560965) has the molecular formula C13H27NO2 and a molecular weight of 229.36 g/mol. Its IUPAC name is ethyl 2-(4,4-dimethylpentylamino)-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-(4,4-dimethylpentylamino)-2-methylpropanoate
PubChem CID87560965
Molecular FormulaC13H27NO2
Molecular Weight229.36 g/mol
Exact Mass229.20
IUPAC Nameethyl 2-(4,4-dimethylpentylamino)-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)NCCCC(C)(C)C
InChIInChI=1S/C13H27NO2/c1-7-16-11(15)13(5,6)14-10-8-9-12(2,3)4/h14H,7-10H2,1-6H3
InChIKeyWSOZRUHZZGIPHU-UHFFFAOYSA-N
XLogP2.74
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.36
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze ethyl 2-(4,4-dimethylpentylamino)-2-methylpropanoate with MolForge

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

Launch Full Analysis

Related Compounds

ethyl 2-(2-hydroxyethylamino)-2-methylpropanoate
CID 82358602
ethyl 2-methyl-2-[2-(1-methylpiperidin-4-yl)ethylamino]propanoate
CID 115128909
ethyl 2-methyl-2-(propylamino)pentanoate
CID 60796647
ethyl 2,5,5-trimethyl-2-(2-methylpropylamino)hexanoate
CID 114280004
[(1-ethoxy-2-methyl-1-oxopropan-2-yl)amino]-methyl-oxophosphanium
CID 159384567
ethyl 2-[2-(3-bromophenyl)ethylamino]-2-methylpropanoate
CID 115128898
ethyl 2,2-dimethylpropanoate;hydrochloride
CID 141019550
ethyl 2-amino-5-(3,3-dimethylbutoxy)-2-methylpentanoate
CID 66225205
ethyl 2,2-dimethyl-6-methylsulfanyl-6-sulfanylidenehexanoate
CID 141454866
ethyl N-(4,4,4-trifluorobutyl)carbamate
CID 79039127
ethyl 3-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]propanoate
CID 61218283
ethyl 2-ethenyl-2,5,5-trimethylhexanoate
CID 102638995

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4,4-dimethylpentylamino)-2-methylpropanoate?
The IUPAC name of ethyl 2-(4,4-dimethylpentylamino)-2-methylpropanoate (CID 87560965) is ethyl 2-(4,4-dimethylpentylamino)-2-methylpropanoate.
What is the SMILES notation for ethyl 2-(4,4-dimethylpentylamino)-2-methylpropanoate?
The canonical SMILES for ethyl 2-(4,4-dimethylpentylamino)-2-methylpropanoate is CCOC(=O)C(C)(C)NCCCC(C)(C)C.
What is the InChIKey of ethyl 2-(4,4-dimethylpentylamino)-2-methylpropanoate?
The InChIKey is WSOZRUHZZGIPHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO2/c1-7-16-11(15)13(5,6)14-10-8-9-12(2,3)4/h14H,7-10H2,1-6H3.
What are the key properties of ethyl 2-(4,4-dimethylpentylamino)-2-methylpropanoate?
ethyl 2-(4,4-dimethylpentylamino)-2-methylpropanoate has a molecular weight of 229.36 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4,4-dimethylpentylamino)-2-methylpropanoate is sourced from PubChem (CID 87560965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).