3-(propylamino)-3-pyridin-3-ylbutanoic acid

C12H18N2O2 — CID 65234305

IUPAC3-(propylamino)-3-pyridin-3-ylbutanoic acid
SMILESCCCNC(C)(CC(=O)O)c1cccnc1
InChIInChI=1S/C12H18N2O2/c1-3-6-14-12(2,8-11(15)16)10-5-4-7-13-9-10/h4-5,7,9,14H,3,6,8H2,1-2H3,(H,15,16)
InChIKeyOTFXPEDOSUFOIK-UHFFFAOYSA-N
MW222.29 g/mol
LogP1.77
Rot. Bonds6

About 3-(propylamino)-3-pyridin-3-ylbutanoic acid

3-(propylamino)-3-pyridin-3-ylbutanoic acid (PubChem CID 65234305) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is 3-(propylamino)-3-pyridin-3-ylbutanoic acid.

Molecular Properties

Compound Name3-(propylamino)-3-pyridin-3-ylbutanoic acid
PubChem CID65234305
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Name3-(propylamino)-3-pyridin-3-ylbutanoic acid
SMILESCCCNC(C)(CC(=O)O)c1cccnc1
InChIInChI=1S/C12H18N2O2/c1-3-6-14-12(2,8-11(15)16)10-5-4-7-13-9-10/h4-5,7,9,14H,3,6,8H2,1-2H3,(H,15,16)
InChIKeyOTFXPEDOSUFOIK-UHFFFAOYSA-N
XLogP1.77
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(methylamino)-3-pyridin-3-ylbutanamide
CID 65236236
3-[2-(2-chlorophenyl)propanoylamino]-3-pyridin-3-ylbutanoic acid
CID 155957471
2-propylsulfanyl-2-pyridin-3-ylpropanoic acid
CID 114987629
ethyl 3-(propylamino)-3-pyridin-4-ylbutanoate
CID 65236089
4-[(2-methyl-2-pyridin-3-ylpropyl)amino]butanoic acid
CID 115218841
diethyl 2-methyl-2-pyridin-3-ylpropanedioate
CID 57301531
2-(2-methylbutan-2-ylamino)-2-pyridin-3-ylpropanoic acid
CID 114990173
2-(methylamino)-2-pyridin-3-ylpropanoic acid
CID 43753628
4-[(2-methyl-2-pyridin-3-ylpropyl)amino]-4-oxobutanoic acid
CID 115163778
2-(2-methylpropylamino)-2-pyridin-3-ylpropanoic acid
CID 61001677
methyl 4-amino-3-methyl-3-pyridin-3-ylbutanoate
CID 66098092
2-(3-methoxypropylamino)-2-pyridin-3-ylpropanoic acid
CID 114990589

Frequently Asked Questions

What is the IUPAC name of 3-(propylamino)-3-pyridin-3-ylbutanoic acid?
The IUPAC name of 3-(propylamino)-3-pyridin-3-ylbutanoic acid (CID 65234305) is 3-(propylamino)-3-pyridin-3-ylbutanoic acid.
What is the SMILES notation for 3-(propylamino)-3-pyridin-3-ylbutanoic acid?
The canonical SMILES for 3-(propylamino)-3-pyridin-3-ylbutanoic acid is CCCNC(C)(CC(=O)O)c1cccnc1.
What is the InChIKey of 3-(propylamino)-3-pyridin-3-ylbutanoic acid?
The InChIKey is OTFXPEDOSUFOIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-3-6-14-12(2,8-11(15)16)10-5-4-7-13-9-10/h4-5,7,9,14H,3,6,8H2,1-2H3,(H,15,16).
What are the key properties of 3-(propylamino)-3-pyridin-3-ylbutanoic acid?
3-(propylamino)-3-pyridin-3-ylbutanoic acid has a molecular weight of 222.29 g/mol, XLogP of 1.77, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(propylamino)-3-pyridin-3-ylbutanoic acid is sourced from PubChem (CID 65234305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).