4-[(1-ethylpyrrol-3-yl)methylamino]butanoic acid

C11H18N2O2 — CID 66413985

IUPAC4-[(1-ethylpyrrol-3-yl)methylamino]butanoic acid
SMILESCCn1ccc(CNCCCC(=O)O)c1
InChIInChI=1S/C11H18N2O2/c1-2-13-7-5-10(9-13)8-12-6-3-4-11(14)15/h5,7,9,12H,2-4,6,8H2,1H3,(H,14,15)
InChIKeyDYZAYSMKSGXKFV-UHFFFAOYSA-N
MW210.28 g/mol
LogP1.46
Rot. Bonds7

About 4-[(1-ethylpyrrol-3-yl)methylamino]butanoic acid

4-[(1-ethylpyrrol-3-yl)methylamino]butanoic acid (PubChem CID 66413985) has the molecular formula C11H18N2O2 and a molecular weight of 210.28 g/mol. Its IUPAC name is 4-[(1-ethylpyrrol-3-yl)methylamino]butanoic acid.

Molecular Properties

Compound Name4-[(1-ethylpyrrol-3-yl)methylamino]butanoic acid
PubChem CID66413985
Molecular FormulaC11H18N2O2
Molecular Weight210.28 g/mol
Exact Mass210.14
IUPAC Name4-[(1-ethylpyrrol-3-yl)methylamino]butanoic acid
SMILESCCn1ccc(CNCCCC(=O)O)c1
InChIInChI=1S/C11H18N2O2/c1-2-13-7-5-10(9-13)8-12-6-3-4-11(14)15/h5,7,9,12H,2-4,6,8H2,1H3,(H,14,15)
InChIKeyDYZAYSMKSGXKFV-UHFFFAOYSA-N
XLogP1.46
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 51.46
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

6-[(1-ethylpyrrol-3-yl)methylamino]hexan-1-ol
CID 103270570
2-[(1-ethylpyrrol-3-yl)methylamino]ethylurea
CID 83109384
2-[(1-ethylpyrrol-3-yl)methylamino]-N,N-dimethylacetamide
CID 66397768
4-[(4-tert-butylphenyl)methylamino]butanoic acid
CID 16770044
N-[(1-ethylpyrrol-3-yl)methyl]-2-(2-methoxyethoxy)ethanamine
CID 66415380
N-benzyl-2-[3-(propylaminomethyl)pyrrol-1-yl]acetamide
CID 66405734
3-[(1-ethylpyrrol-3-yl)methylamino]-2-hydroxypropanamide
CID 106171023
4-[(4-methoxycarbonylphenyl)methylamino]butanoic acid
CID 60782858
3-[[(1-ethylpyrrol-3-yl)methylamino]methyl]cyclobutan-1-ol
CID 66414820
N'-cyclohexyl-N-[(1-ethylpyrrol-3-yl)methyl]-N'-methylpropane-1,3-diamine
CID 66413997
N-ethyl-2-[3-[(2-methoxyethylamino)methyl]pyrrol-1-yl]acetamide
CID 66406838
N-[(1-dodecylpyrrol-3-yl)methyl]ethanamine
CID 66404098

Frequently Asked Questions

What is the IUPAC name of 4-[(1-ethylpyrrol-3-yl)methylamino]butanoic acid?
The IUPAC name of 4-[(1-ethylpyrrol-3-yl)methylamino]butanoic acid (CID 66413985) is 4-[(1-ethylpyrrol-3-yl)methylamino]butanoic acid.
What is the SMILES notation for 4-[(1-ethylpyrrol-3-yl)methylamino]butanoic acid?
The canonical SMILES for 4-[(1-ethylpyrrol-3-yl)methylamino]butanoic acid is CCn1ccc(CNCCCC(=O)O)c1.
What is the InChIKey of 4-[(1-ethylpyrrol-3-yl)methylamino]butanoic acid?
The InChIKey is DYZAYSMKSGXKFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2/c1-2-13-7-5-10(9-13)8-12-6-3-4-11(14)15/h5,7,9,12H,2-4,6,8H2,1H3,(H,14,15).
What are the key properties of 4-[(1-ethylpyrrol-3-yl)methylamino]butanoic acid?
4-[(1-ethylpyrrol-3-yl)methylamino]butanoic acid has a molecular weight of 210.28 g/mol, XLogP of 1.46, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-ethylpyrrol-3-yl)methylamino]butanoic acid is sourced from PubChem (CID 66413985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).