1-[(2-pyridin-4-ylethylamino)methyl]cyclobutane-1-carboxylic acid

C13H18N2O2 — CID 115246621

IUPAC1-[(2-pyridin-4-ylethylamino)methyl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(CNCCc2ccncc2)CCC1
InChIInChI=1S/C13H18N2O2/c16-12(17)13(5-1-6-13)10-15-9-4-11-2-7-14-8-3-11/h2-3,7-8,15H,1,4-6,9-10H2,(H,16,17)
InChIKeyISAMGRPANLIVOC-UHFFFAOYSA-N
MW234.30 g/mol
LogP1.47
Rot. Bonds6

About 1-[(2-pyridin-4-ylethylamino)methyl]cyclobutane-1-carboxylic acid

1-[(2-pyridin-4-ylethylamino)methyl]cyclobutane-1-carboxylic acid (PubChem CID 115246621) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 1-[(2-pyridin-4-ylethylamino)methyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(2-pyridin-4-ylethylamino)methyl]cyclobutane-1-carboxylic acid
PubChem CID115246621
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name1-[(2-pyridin-4-ylethylamino)methyl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(CNCCc2ccncc2)CCC1
InChIInChI=1S/C13H18N2O2/c16-12(17)13(5-1-6-13)10-15-9-4-11-2-7-14-8-3-11/h2-3,7-8,15H,1,4-6,9-10H2,(H,16,17)
InChIKeyISAMGRPANLIVOC-UHFFFAOYSA-N
XLogP1.47
TPSA62.22 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 ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[[2-(3-bromophenyl)ethylamino]methyl]cyclobutane-1-carboxylic acid
CID 115246618
1-[[[methyl(2-pyridin-4-ylethyl)carbamoyl]amino]methyl]cyclobutane-1-carboxylic acid
CID 115446462
N,N-dimethyl-1-[(2-pyridin-4-ylethylamino)methyl]cyclobutan-1-amine
CID 105416373
2-[1-[(2-pyridin-4-ylethylamino)methyl]cyclopropyl]ethanol
CID 114756649
1-[[2-(1,3-benzodioxol-5-yl)ethylamino]methyl]cyclopropane-1-carboxylic acid
CID 115243068
1-[[methyl(2-pyridin-4-ylethyl)amino]methyl]cyclopentane-1-carboxylic acid
CID 62271764
4-methyl-1-[(2-pyridin-4-ylethylamino)methyl]cyclohexan-1-ol
CID 65116152
1-[[2-(3H-benzimidazol-5-yl)ethylamino]methyl]cyclopropane-1-carboxylic acid
CID 115243084
5-(2-pyridin-4-ylethylamino)pentanoic acid
CID 103239957
4-(2-pyridin-4-ylethylamino)butan-2-one
CID 115235981
3-methyl-1-(2-pyridin-4-ylethyl)cyclohexane-1-carboxylic acid
CID 79425636
2-[4-[(2-pyridin-4-ylethylamino)methyl]phenyl]acetic acid
CID 103239967

Frequently Asked Questions

What is the IUPAC name of 1-[(2-pyridin-4-ylethylamino)methyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[(2-pyridin-4-ylethylamino)methyl]cyclobutane-1-carboxylic acid (CID 115246621) is 1-[(2-pyridin-4-ylethylamino)methyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[(2-pyridin-4-ylethylamino)methyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[(2-pyridin-4-ylethylamino)methyl]cyclobutane-1-carboxylic acid is O=C(O)C1(CNCCc2ccncc2)CCC1.
What is the InChIKey of 1-[(2-pyridin-4-ylethylamino)methyl]cyclobutane-1-carboxylic acid?
The InChIKey is ISAMGRPANLIVOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c16-12(17)13(5-1-6-13)10-15-9-4-11-2-7-14-8-3-11/h2-3,7-8,15H,1,4-6,9-10H2,(H,16,17).
What are the key properties of 1-[(2-pyridin-4-ylethylamino)methyl]cyclobutane-1-carboxylic acid?
1-[(2-pyridin-4-ylethylamino)methyl]cyclobutane-1-carboxylic acid has a molecular weight of 234.30 g/mol, XLogP of 1.47, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-pyridin-4-ylethylamino)methyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 115246621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).