3-[di(propan-2-yl)amino]butanoic acid

C10H21NO2 — CID 22007882

IUPAC3-[di(propan-2-yl)amino]butanoic acid
SMILESCC(C)N(C(C)C)C(C)CC(=O)O
InChIInChI=1S/C10H21NO2/c1-7(2)11(8(3)4)9(5)6-10(12)13/h7-9H,6H2,1-5H3,(H,12,13)
InChIKeyOFDYQZIKAKCFRV-UHFFFAOYSA-N
MW187.28 g/mol
LogP1.97
Rot. Bonds5

About 3-[di(propan-2-yl)amino]butanoic acid

3-[di(propan-2-yl)amino]butanoic acid (PubChem CID 22007882) has the molecular formula C10H21NO2 and a molecular weight of 187.28 g/mol. Its IUPAC name is 3-[di(propan-2-yl)amino]butanoic acid.

Molecular Properties

Compound Name3-[di(propan-2-yl)amino]butanoic acid
PubChem CID22007882
Molecular FormulaC10H21NO2
Molecular Weight187.28 g/mol
Exact Mass187.16
IUPAC Name3-[di(propan-2-yl)amino]butanoic acid
SMILESCC(C)N(C(C)C)C(C)CC(=O)O
InChIInChI=1S/C10H21NO2/c1-7(2)11(8(3)4)9(5)6-10(12)13/h7-9H,6H2,1-5H3,(H,12,13)
InChIKeyOFDYQZIKAKCFRV-UHFFFAOYSA-N
XLogP1.97
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.28
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[Bis(2-methylpropyl)amino]propanoic acid
CID 2057165
N,N-Diethyl-beta-alanine
CID 247454
3-(Dimethylamino)butanoic acid
CID 21935982
N,N-diethyl-beta-alanine hydrochloride
CID 3084241
3-(Dipropylamino)propanoic acid
CID 351690
(3R)-3-(dimethylamino)butanoic acid
CID 22803722
2-(Diethylamino)butanoic acid
CID 23290221
Propanoic acid, compd. with N,N-dipropyl-1-propanamine (1:1)
CID 111608
N-Isopropyl-N-methyl-beta-alanine hydrochloride
CID 44118491
3-(Methyl(propyl)amino)propanoic acid hydrochloride
CID 50988219
3-[Methyl(pentan-2-yl)amino]propanoic acid hydrochloride
CID 134691764
3-(Methyl(pentan-3-yl)amino)propanoic acid hydrochloride
CID 134691765

Frequently Asked Questions

What is the IUPAC name of 3-[di(propan-2-yl)amino]butanoic acid?
The IUPAC name of 3-[di(propan-2-yl)amino]butanoic acid (CID 22007882) is 3-[di(propan-2-yl)amino]butanoic acid.
What is the SMILES notation for 3-[di(propan-2-yl)amino]butanoic acid?
The canonical SMILES for 3-[di(propan-2-yl)amino]butanoic acid is CC(C)N(C(C)C)C(C)CC(=O)O.
What is the InChIKey of 3-[di(propan-2-yl)amino]butanoic acid?
The InChIKey is OFDYQZIKAKCFRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO2/c1-7(2)11(8(3)4)9(5)6-10(12)13/h7-9H,6H2,1-5H3,(H,12,13).
What are the key properties of 3-[di(propan-2-yl)amino]butanoic acid?
3-[di(propan-2-yl)amino]butanoic acid has a molecular weight of 187.28 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[di(propan-2-yl)amino]butanoic acid is sourced from PubChem (CID 22007882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).