2-ethyl-2-[[propan-2-yl(propyl)amino]methyl]butanoic acid

C13H27NO2 — CID 62272669

IUPAC2-ethyl-2-[[propan-2-yl(propyl)amino]methyl]butanoic acid
SMILESCCCN(CC(CC)(CC)C(=O)O)C(C)C
InChIInChI=1S/C13H27NO2/c1-6-9-14(11(4)5)10-13(7-2,8-3)12(15)16/h11H,6-10H2,1-5H3,(H,15,16)
InChIKeyRFMJKLRAEVOFLX-UHFFFAOYSA-N
MW229.36 g/mol
LogP3.00
Rot. Bonds8

About 2-ethyl-2-[[propan-2-yl(propyl)amino]methyl]butanoic acid

2-ethyl-2-[[propan-2-yl(propyl)amino]methyl]butanoic acid (PubChem CID 62272669) has the molecular formula C13H27NO2 and a molecular weight of 229.36 g/mol. Its IUPAC name is 2-ethyl-2-[[propan-2-yl(propyl)amino]methyl]butanoic acid.

Molecular Properties

Compound Name2-ethyl-2-[[propan-2-yl(propyl)amino]methyl]butanoic acid
PubChem CID62272669
Molecular FormulaC13H27NO2
Molecular Weight229.36 g/mol
Exact Mass229.20
IUPAC Name2-ethyl-2-[[propan-2-yl(propyl)amino]methyl]butanoic acid
SMILESCCCN(CC(CC)(CC)C(=O)O)C(C)C
InChIInChI=1S/C13H27NO2/c1-6-9-14(11(4)5)10-13(7-2,8-3)12(15)16/h11H,6-10H2,1-5H3,(H,15,16)
InChIKeyRFMJKLRAEVOFLX-UHFFFAOYSA-N
XLogP3.00
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.36
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3,3-dimethyl-4-[propan-2-yl(propyl)amino]butan-2-one
CID 66452724
2-[[bis(3-methylbutyl)amino]methyl]-2-ethylbutanoic acid
CID 107871178
2-[(dibutylamino)methyl]-2-ethylbutanoic acid
CID 62270470
2-amino-2-ethyl-5-[propan-2-yl(propyl)amino]pentanoic acid
CID 106805764
2,2-dimethyl-3-[pentyl(propan-2-yl)amino]propanoic acid
CID 62271230
2,2-diethyl-4-[2-hydroxyethyl(propan-2-yl)amino]-4-oxobutanoic acid
CID 43578399
1-[propan-2-yl(propyl)amino]propan-2-one
CID 43795396
azane;2,2-diethylbutanoic acid
CID 173369262
(2R)-1-[propan-2-yl(propyl)amino]propan-2-ol
CID 103934934
2,2-dimethyl-N'-propan-2-yl-N'-propylpropane-1,3-diamine
CID 62263476
acetic acid;2,2-diethylbutanoic acid
CID 162011618
2-(cyclopropylamino)-2-ethyl-5-[propan-2-yl(propyl)amino]pentanoic acid
CID 106805763

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[[propan-2-yl(propyl)amino]methyl]butanoic acid?
The IUPAC name of 2-ethyl-2-[[propan-2-yl(propyl)amino]methyl]butanoic acid (CID 62272669) is 2-ethyl-2-[[propan-2-yl(propyl)amino]methyl]butanoic acid.
What is the SMILES notation for 2-ethyl-2-[[propan-2-yl(propyl)amino]methyl]butanoic acid?
The canonical SMILES for 2-ethyl-2-[[propan-2-yl(propyl)amino]methyl]butanoic acid is CCCN(CC(CC)(CC)C(=O)O)C(C)C.
What is the InChIKey of 2-ethyl-2-[[propan-2-yl(propyl)amino]methyl]butanoic acid?
The InChIKey is RFMJKLRAEVOFLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO2/c1-6-9-14(11(4)5)10-13(7-2,8-3)12(15)16/h11H,6-10H2,1-5H3,(H,15,16).
What are the key properties of 2-ethyl-2-[[propan-2-yl(propyl)amino]methyl]butanoic acid?
2-ethyl-2-[[propan-2-yl(propyl)amino]methyl]butanoic acid has a molecular weight of 229.36 g/mol, XLogP of 3.00, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[[propan-2-yl(propyl)amino]methyl]butanoic acid is sourced from PubChem (CID 62272669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).