2-(aminomethyl)-2-cyclopropyl-4-pyridin-3-ylbutanoic acid

C13H18N2O2 — CID 106489691

IUPAC2-(aminomethyl)-2-cyclopropyl-4-pyridin-3-ylbutanoic acid
SMILESNCC(CCc1cccnc1)(C(=O)O)C1CC1
InChIInChI=1S/C13H18N2O2/c14-9-13(12(16)17,11-3-4-11)6-5-10-2-1-7-15-8-10/h1-2,7-8,11H,3-6,9,14H2,(H,16,17)
InChIKeyFNUNEXMNSAKTMN-UHFFFAOYSA-N
MW234.30 g/mol
LogP1.45
Rot. Bonds6

About 2-(aminomethyl)-2-cyclopropyl-4-pyridin-3-ylbutanoic acid

2-(aminomethyl)-2-cyclopropyl-4-pyridin-3-ylbutanoic acid (PubChem CID 106489691) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 2-(aminomethyl)-2-cyclopropyl-4-pyridin-3-ylbutanoic acid.

Molecular Properties

Compound Name2-(aminomethyl)-2-cyclopropyl-4-pyridin-3-ylbutanoic acid
PubChem CID106489691
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name2-(aminomethyl)-2-cyclopropyl-4-pyridin-3-ylbutanoic acid
SMILESNCC(CCc1cccnc1)(C(=O)O)C1CC1
InChIInChI=1S/C13H18N2O2/c14-9-13(12(16)17,11-3-4-11)6-5-10-2-1-7-15-8-10/h1-2,7-8,11H,3-6,9,14H2,(H,16,17)
InChIKeyFNUNEXMNSAKTMN-UHFFFAOYSA-N
XLogP1.45
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-2-cyclopropyl-4-pyridin-3-ylbutanoic acid?
The IUPAC name of 2-(aminomethyl)-2-cyclopropyl-4-pyridin-3-ylbutanoic acid (CID 106489691) is 2-(aminomethyl)-2-cyclopropyl-4-pyridin-3-ylbutanoic acid.
What is the SMILES notation for 2-(aminomethyl)-2-cyclopropyl-4-pyridin-3-ylbutanoic acid?
The canonical SMILES for 2-(aminomethyl)-2-cyclopropyl-4-pyridin-3-ylbutanoic acid is NCC(CCc1cccnc1)(C(=O)O)C1CC1.
What is the InChIKey of 2-(aminomethyl)-2-cyclopropyl-4-pyridin-3-ylbutanoic acid?
The InChIKey is FNUNEXMNSAKTMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c14-9-13(12(16)17,11-3-4-11)6-5-10-2-1-7-15-8-10/h1-2,7-8,11H,3-6,9,14H2,(H,16,17).
What are the key properties of 2-(aminomethyl)-2-cyclopropyl-4-pyridin-3-ylbutanoic acid?
2-(aminomethyl)-2-cyclopropyl-4-pyridin-3-ylbutanoic acid has a molecular weight of 234.30 g/mol, XLogP of 1.45, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-2-cyclopropyl-4-pyridin-3-ylbutanoic acid is sourced from PubChem (CID 106489691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).