ethyl 4-butoxy-2-(propan-2-ylamino)butanoate

C13H27NO3 — CID 55143775

IUPACethyl 4-butoxy-2-(propan-2-ylamino)butanoate
SMILESCCCCOCCC(NC(C)C)C(=O)OCC
InChIInChI=1S/C13H27NO3/c1-5-7-9-16-10-8-12(14-11(3)4)13(15)17-6-2/h11-12,14H,5-10H2,1-4H3
InChIKeyOUKNYYKYUADLPP-UHFFFAOYSA-N
MW245.36 g/mol
LogP2.12
Rot. Bonds10

About ethyl 4-butoxy-2-(propan-2-ylamino)butanoate

ethyl 4-butoxy-2-(propan-2-ylamino)butanoate (PubChem CID 55143775) has the molecular formula C13H27NO3 and a molecular weight of 245.36 g/mol. Its IUPAC name is ethyl 4-butoxy-2-(propan-2-ylamino)butanoate.

Molecular Properties

Compound Nameethyl 4-butoxy-2-(propan-2-ylamino)butanoate
PubChem CID55143775
Molecular FormulaC13H27NO3
Molecular Weight245.36 g/mol
Exact Mass245.20
IUPAC Nameethyl 4-butoxy-2-(propan-2-ylamino)butanoate
SMILESCCCCOCCC(NC(C)C)C(=O)OCC
InChIInChI=1S/C13H27NO3/c1-5-7-9-16-10-8-12(14-11(3)4)13(15)17-6-2/h11-12,14H,5-10H2,1-4H3
InChIKeyOUKNYYKYUADLPP-UHFFFAOYSA-N
XLogP2.12
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.36
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-hexoxy-2-(propan-2-ylamino)butanoate
CID 55145691
4-(2-butoxyethoxy)-2-(propan-2-ylamino)butanoic acid
CID 63041335
butyl 2-(propan-2-ylamino)butanoate
CID 59000489
ethyl 2-amino-4-[2-(2-butoxyethoxy)ethoxy]butanoate
CID 104563527
2-(propan-2-ylamino)-4-(2-propoxyethoxy)butanamide
CID 55234469
ethyl 4-(oxan-2-ylmethoxy)-2-(propan-2-ylamino)butanoate
CID 63040240
ethyl 3-[2-(2-methoxyethoxy)ethoxy]-2-(propan-2-ylamino)propanoate
CID 113427286
ethyl 4-(3,4-dimethylcyclohexyl)oxy-2-(propan-2-ylamino)butanoate
CID 64745772
ethyl 3-(2-butoxyethoxy)-2-methylpropanoate
CID 115002806
4-[2-(3-methoxypropoxy)ethoxy]-2-(propan-2-ylamino)butanamide
CID 103180074
ethyl 4-(3-fluoro-4-methylphenoxy)-2-(propan-2-ylamino)butanoate
CID 107170470
ethyl 2-(ethylamino)-4-(2-propoxyethoxy)butanoate
CID 63686784

Frequently Asked Questions

What is the IUPAC name of ethyl 4-butoxy-2-(propan-2-ylamino)butanoate?
The IUPAC name of ethyl 4-butoxy-2-(propan-2-ylamino)butanoate (CID 55143775) is ethyl 4-butoxy-2-(propan-2-ylamino)butanoate.
What is the SMILES notation for ethyl 4-butoxy-2-(propan-2-ylamino)butanoate?
The canonical SMILES for ethyl 4-butoxy-2-(propan-2-ylamino)butanoate is CCCCOCCC(NC(C)C)C(=O)OCC.
What is the InChIKey of ethyl 4-butoxy-2-(propan-2-ylamino)butanoate?
The InChIKey is OUKNYYKYUADLPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO3/c1-5-7-9-16-10-8-12(14-11(3)4)13(15)17-6-2/h11-12,14H,5-10H2,1-4H3.
What are the key properties of ethyl 4-butoxy-2-(propan-2-ylamino)butanoate?
ethyl 4-butoxy-2-(propan-2-ylamino)butanoate has a molecular weight of 245.36 g/mol, XLogP of 2.12, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-butoxy-2-(propan-2-ylamino)butanoate is sourced from PubChem (CID 55143775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).