3-(diethylamino)-2-methylidenebutanoic acid

C9H17NO2 — CID 87069221

IUPAC3-(diethylamino)-2-methylidenebutanoic acid
SMILESC=C(C(=O)O)C(C)N(CC)CC
InChIInChI=1S/C9H17NO2/c1-5-10(6-2)8(4)7(3)9(11)12/h8H,3,5-6H2,1-2,4H3,(H,11,12)
InChIKeyNKTMZRKINCSZEJ-UHFFFAOYSA-N
MW171.24 g/mol
LogP1.36
Rot. Bonds5

About 3-(diethylamino)-2-methylidenebutanoic acid

3-(diethylamino)-2-methylidenebutanoic acid (PubChem CID 87069221) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is 3-(diethylamino)-2-methylidenebutanoic acid.

Molecular Properties

Compound Name3-(diethylamino)-2-methylidenebutanoic acid
PubChem CID87069221
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Name3-(diethylamino)-2-methylidenebutanoic acid
SMILESC=C(C(=O)O)C(C)N(CC)CC
InChIInChI=1S/C9H17NO2/c1-5-10(6-2)8(4)7(3)9(11)12/h8H,3,5-6H2,1-2,4H3,(H,11,12)
InChIKeyNKTMZRKINCSZEJ-UHFFFAOYSA-N
XLogP1.36
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(diethylamino)propanoic acid
CID 18664197
(3S)-3-methyl-2-methylidenepentanoic acid
CID 55303655
(2S)-2-(diethylamino)propanethioic S-acid
CID 129068089
N,N-diethylpentan-2-amine;2-methylprop-2-enoic acid
CID 161380270
2-(diethylamino)propanoyl fluoride;hydrofluoride
CID 88650459
3-(dibutylamino)-2-methylidenebutanamide
CID 19885813
(2R)-2-(diethylamino)-4-methylhexan-3-one
CID 130410399
(3S)-3-hydroxy-2-methylidenebutanoic acid
CID 130723664
3-amino-2-methylidenepentanoic acid
CID 23312012
3-hydroxy-2-methylidenepentanoic acid
CID 15082519
acetic acid;N,N-diethylbutan-2-amine;hydroiodide
CID 87971936
3-[2-chloroprop-2-enyl(ethyl)amino]butanoic acid
CID 62826565

Frequently Asked Questions

What is the IUPAC name of 3-(diethylamino)-2-methylidenebutanoic acid?
The IUPAC name of 3-(diethylamino)-2-methylidenebutanoic acid (CID 87069221) is 3-(diethylamino)-2-methylidenebutanoic acid.
What is the SMILES notation for 3-(diethylamino)-2-methylidenebutanoic acid?
The canonical SMILES for 3-(diethylamino)-2-methylidenebutanoic acid is C=C(C(=O)O)C(C)N(CC)CC.
What is the InChIKey of 3-(diethylamino)-2-methylidenebutanoic acid?
The InChIKey is NKTMZRKINCSZEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2/c1-5-10(6-2)8(4)7(3)9(11)12/h8H,3,5-6H2,1-2,4H3,(H,11,12).
What are the key properties of 3-(diethylamino)-2-methylidenebutanoic acid?
3-(diethylamino)-2-methylidenebutanoic acid has a molecular weight of 171.24 g/mol, XLogP of 1.36, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diethylamino)-2-methylidenebutanoic acid is sourced from PubChem (CID 87069221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).