3-[propan-2-yl(pyridin-4-ylmethyl)amino]propanoic acid

C12H18N2O2 — CID 60840331

IUPAC3-[propan-2-yl(pyridin-4-ylmethyl)amino]propanoic acid
SMILESCC(C)N(CCC(=O)O)Cc1ccncc1
InChIInChI=1S/C12H18N2O2/c1-10(2)14(8-5-12(15)16)9-11-3-6-13-7-4-11/h3-4,6-7,10H,5,8-9H2,1-2H3,(H,15,16)
InChIKeyFIIYPCRSGQASRB-UHFFFAOYSA-N
MW222.29 g/mol
LogP1.77
Rot. Bonds6

About 3-[propan-2-yl(pyridin-4-ylmethyl)amino]propanoic acid

3-[propan-2-yl(pyridin-4-ylmethyl)amino]propanoic acid (PubChem CID 60840331) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is 3-[propan-2-yl(pyridin-4-ylmethyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[propan-2-yl(pyridin-4-ylmethyl)amino]propanoic acid
PubChem CID60840331
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Name3-[propan-2-yl(pyridin-4-ylmethyl)amino]propanoic acid
SMILESCC(C)N(CCC(=O)O)Cc1ccncc1
InChIInChI=1S/C12H18N2O2/c1-10(2)14(8-5-12(15)16)9-11-3-6-13-7-4-11/h3-4,6-7,10H,5,8-9H2,1-2H3,(H,15,16)
InChIKeyFIIYPCRSGQASRB-UHFFFAOYSA-N
XLogP1.77
TPSA53.43 Ų
H-Bond Donors1
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 ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[propan-2-yl(pyridin-4-ylmethyl)amino]butanoic acid
CID 60833614
3-[2-methylpropanoyl(pyridin-4-ylmethyl)amino]propanoic acid
CID 82323624
3-[(2-cyano-4-pyridinyl)methyl-propan-2-ylamino]propanoic acid
CID 63883330
4-[[methyl(pyridin-4-ylmethyl)carbamoyl]-propan-2-ylamino]butanoic acid
CID 61201536
3-[(2-ethylphenyl)methyl-propan-2-ylamino]propanoic acid
CID 65057399
3-[2-oxopropyl(pyridin-4-ylmethyl)amino]propanoic acid
CID 82329113
3-[carbamoyl(pyridin-4-ylmethyl)amino]propanoic acid
CID 96605911
2-[2-[propan-2-yl(pyridin-4-ylmethyl)amino]ethoxy]ethanol
CID 114274418
ethyl 2-[propan-2-yl(pyridin-4-ylmethyl)amino]acetate
CID 62026995
3-[heptyl(pyridin-4-ylmethyl)amino]propanoic acid
CID 82328776
3-[methyl-[[4-(pyridin-4-ylmethoxy)phenyl]methyl]amino]propanoic acid
CID 119911946
3-[benzyl-(1-hydroxy-3-methylbutan-2-yl)amino]propanoic acid
CID 119146511

Frequently Asked Questions

What is the IUPAC name of 3-[propan-2-yl(pyridin-4-ylmethyl)amino]propanoic acid?
The IUPAC name of 3-[propan-2-yl(pyridin-4-ylmethyl)amino]propanoic acid (CID 60840331) is 3-[propan-2-yl(pyridin-4-ylmethyl)amino]propanoic acid.
What is the SMILES notation for 3-[propan-2-yl(pyridin-4-ylmethyl)amino]propanoic acid?
The canonical SMILES for 3-[propan-2-yl(pyridin-4-ylmethyl)amino]propanoic acid is CC(C)N(CCC(=O)O)Cc1ccncc1.
What is the InChIKey of 3-[propan-2-yl(pyridin-4-ylmethyl)amino]propanoic acid?
The InChIKey is FIIYPCRSGQASRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-10(2)14(8-5-12(15)16)9-11-3-6-13-7-4-11/h3-4,6-7,10H,5,8-9H2,1-2H3,(H,15,16).
What are the key properties of 3-[propan-2-yl(pyridin-4-ylmethyl)amino]propanoic acid?
3-[propan-2-yl(pyridin-4-ylmethyl)amino]propanoic acid has a molecular weight of 222.29 g/mol, XLogP of 1.77, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[propan-2-yl(pyridin-4-ylmethyl)amino]propanoic acid is sourced from PubChem (CID 60840331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).