pentan-3-yl 2-(butylamino)acetate

C11H23NO2 — CID 20703149

IUPACpentan-3-yl 2-(butylamino)acetate
SMILESCCCCNCC(=O)OC(CC)CC
InChIInChI=1S/C11H23NO2/c1-4-7-8-12-9-11(13)14-10(5-2)6-3/h10,12H,4-9H2,1-3H3
InChIKeyGITAHBZHAPXNJA-UHFFFAOYSA-N
MW201.31 g/mol
LogP2.11
Rot. Bonds8

About pentan-3-yl 2-(butylamino)acetate

pentan-3-yl 2-(butylamino)acetate (PubChem CID 20703149) has the molecular formula C11H23NO2 and a molecular weight of 201.31 g/mol. Its IUPAC name is pentan-3-yl 2-(butylamino)acetate.

Molecular Properties

Compound Namepentan-3-yl 2-(butylamino)acetate
PubChem CID20703149
Molecular FormulaC11H23NO2
Molecular Weight201.31 g/mol
Exact Mass201.17
IUPAC Namepentan-3-yl 2-(butylamino)acetate
SMILESCCCCNCC(=O)OC(CC)CC
InChIInChI=1S/C11H23NO2/c1-4-7-8-12-9-11(13)14-10(5-2)6-3/h10,12H,4-9H2,1-3H3
InChIKeyGITAHBZHAPXNJA-UHFFFAOYSA-N
XLogP2.11
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.31
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

hexan-3-yl 2-[3-(dimethylamino)propylamino]acetate
CID 176847486
propyl 2-(butylamino)acetate
CID 118604269
methyl 2-(hexylamino)acetate;hydrochloride
CID 141426324
6-[2-(butylamino)acetyl]oxy-6-oxohexanoic acid
CID 87468758
undecan-6-yl 2-(methylamino)acetate
CID 135139014
2-(butylamino)acetyl chloride;hydrochloride
CID 87301147
tert-butyl 2-(octylamino)acetate
CID 78913453
dioctan-3-yl butanedioate
CID 22101652
bromoethane;butan-1-amine;butane;2-[butyl(methyl)amino]acetic acid;N-ethylbutan-1-amine;N-ethyl-N-methylbutan-1-amine;3-hydroxypentanoic acid;pentan-3-ol;pentan-3-yl 2-(butylamino)acetate;pentan-3-yl 2-[butyl(methyl)amino]acetate
CID 161234407
diheptan-3-yl nonanedioate
CID 91752130
tridecan-7-yl 4-(5-pentyldecylamino)butanoate
CID 174176482
propan-2-yl 2-[3-[methyl(propan-2-yl)amino]propylamino]acetate
CID 106036436

Frequently Asked Questions

What is the IUPAC name of pentan-3-yl 2-(butylamino)acetate?
The IUPAC name of pentan-3-yl 2-(butylamino)acetate (CID 20703149) is pentan-3-yl 2-(butylamino)acetate.
What is the SMILES notation for pentan-3-yl 2-(butylamino)acetate?
The canonical SMILES for pentan-3-yl 2-(butylamino)acetate is CCCCNCC(=O)OC(CC)CC.
What is the InChIKey of pentan-3-yl 2-(butylamino)acetate?
The InChIKey is GITAHBZHAPXNJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NO2/c1-4-7-8-12-9-11(13)14-10(5-2)6-3/h10,12H,4-9H2,1-3H3.
What are the key properties of pentan-3-yl 2-(butylamino)acetate?
pentan-3-yl 2-(butylamino)acetate has a molecular weight of 201.31 g/mol, XLogP of 2.11, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentan-3-yl 2-(butylamino)acetate is sourced from PubChem (CID 20703149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).