3-(1-aminoethyl)-3,4-dimethylhexanoic acid

C10H21NO2 — CID 66096869

IUPAC3-(1-aminoethyl)-3,4-dimethylhexanoic acid
SMILESCCC(C)C(C)(CC(=O)O)C(C)N
InChIInChI=1S/C10H21NO2/c1-5-7(2)10(4,8(3)11)6-9(12)13/h7-8H,5-6,11H2,1-4H3,(H,12,13)
InChIKeyVZNIESSMUDSIPK-UHFFFAOYSA-N
MW187.28 g/mol
LogP1.86
Rot. Bonds5

About 3-(1-aminoethyl)-3,4-dimethylhexanoic acid

3-(1-aminoethyl)-3,4-dimethylhexanoic acid (PubChem CID 66096869) has the molecular formula C10H21NO2 and a molecular weight of 187.28 g/mol. Its IUPAC name is 3-(1-aminoethyl)-3,4-dimethylhexanoic acid.

Molecular Properties

Compound Name3-(1-aminoethyl)-3,4-dimethylhexanoic acid
PubChem CID66096869
Molecular FormulaC10H21NO2
Molecular Weight187.28 g/mol
Exact Mass187.16
IUPAC Name3-(1-aminoethyl)-3,4-dimethylhexanoic acid
SMILESCCC(C)C(C)(CC(=O)O)C(C)N
InChIInChI=1S/C10H21NO2/c1-5-7(2)10(4,8(3)11)6-9(12)13/h7-8H,5-6,11H2,1-4H3,(H,12,13)
InChIKeyVZNIESSMUDSIPK-UHFFFAOYSA-N
XLogP1.86
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.28
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-amino-3,4-dimethylhexanamide
CID 165482291
5-amino-3,3-dimethylhexanoic acid
CID 23009807
4-amino-3,3-bis(2-methylpropyl)hexanoic acid
CID 114868864
(2S,3R)-2-amino-2-hydroxy-3-methylpentanoic acid
CID 91314303
3-amino-3,4-dimethylpentanoic acid
CID 53414110
(2S,3R)-2-amino-3-methylpentanoic acid;hydrate
CID 162355380
(2S)-2-amino-2-hydroxy-3-methylpentanoic acid
CID 143658078
3,4,5,5-tetramethyl-3-propan-2-ylhexanoic acid;yttrium
CID 161151978
(3R)-4-ethyl-3-(2-hydroxyethyl)-4,5-dimethylheptanoic acid
CID 129183104
(3S)-3-amino-5-ethyl-3-methylheptanoic acid
CID 87761055
magnesium;hydride;2,2,3-trimethylpentanoic acid
CID 175225022
3,3,4-trimethyl-5-[(2-methylpropan-2-yl)oxy]pentanoic acid
CID 130214670

Frequently Asked Questions

What is the IUPAC name of 3-(1-aminoethyl)-3,4-dimethylhexanoic acid?
The IUPAC name of 3-(1-aminoethyl)-3,4-dimethylhexanoic acid (CID 66096869) is 3-(1-aminoethyl)-3,4-dimethylhexanoic acid.
What is the SMILES notation for 3-(1-aminoethyl)-3,4-dimethylhexanoic acid?
The canonical SMILES for 3-(1-aminoethyl)-3,4-dimethylhexanoic acid is CCC(C)C(C)(CC(=O)O)C(C)N.
What is the InChIKey of 3-(1-aminoethyl)-3,4-dimethylhexanoic acid?
The InChIKey is VZNIESSMUDSIPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO2/c1-5-7(2)10(4,8(3)11)6-9(12)13/h7-8H,5-6,11H2,1-4H3,(H,12,13).
What are the key properties of 3-(1-aminoethyl)-3,4-dimethylhexanoic acid?
3-(1-aminoethyl)-3,4-dimethylhexanoic acid has a molecular weight of 187.28 g/mol, XLogP of 1.86, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-aminoethyl)-3,4-dimethylhexanoic acid is sourced from PubChem (CID 66096869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).