methyl 5-[(2-butoxyethylamino)methyl]-1H-pyrrole-2-carboxylate

C13H22N2O3 — CID 79415460

IUPACmethyl 5-[(2-butoxyethylamino)methyl]-1H-pyrrole-2-carboxylate
SMILESCCCCOCCNCc1ccc(C(=O)OC)[nH]1
InChIInChI=1S/C13H22N2O3/c1-3-4-8-18-9-7-14-10-11-5-6-12(15-11)13(16)17-2/h5-6,14-15H,3-4,7-10H2,1-2H3
InChIKeyUWJOGEHYCNQQEZ-UHFFFAOYSA-N
MW254.33 g/mol
LogP1.71
Rot. Bonds9

About methyl 5-[(2-butoxyethylamino)methyl]-1H-pyrrole-2-carboxylate

methyl 5-[(2-butoxyethylamino)methyl]-1H-pyrrole-2-carboxylate (PubChem CID 79415460) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is methyl 5-[(2-butoxyethylamino)methyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(2-butoxyethylamino)methyl]-1H-pyrrole-2-carboxylate
PubChem CID79415460
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Namemethyl 5-[(2-butoxyethylamino)methyl]-1H-pyrrole-2-carboxylate
SMILESCCCCOCCNCc1ccc(C(=O)OC)[nH]1
InChIInChI=1S/C13H22N2O3/c1-3-4-8-18-9-7-14-10-11-5-6-12(15-11)13(16)17-2/h5-6,14-15H,3-4,7-10H2,1-2H3
InChIKeyUWJOGEHYCNQQEZ-UHFFFAOYSA-N
XLogP1.71
TPSA63.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-[(3-aminopropylamino)methyl]-1H-pyrrole-2-carboxylate
CID 79415788
methyl 5-[[(3-methoxy-3-oxopropyl)amino]methyl]-1H-pyrrole-2-carboxylate
CID 79415866
methyl 5-[[4-[methyl(propan-2-yl)amino]butylamino]methyl]-1H-pyrrole-2-carboxylate
CID 79415713
methyl 5-[(2,2-dimethylbutylamino)methyl]-1H-pyrrole-2-carboxylate
CID 103460418
methyl 5-[(octan-2-ylamino)methyl]-1H-pyrrole-2-carboxylate
CID 79415293
methyl 5-[(4-propoxyanilino)methyl]-1H-pyrrole-2-carboxylate
CID 79406436
methyl 5-[(oxan-4-ylmethylamino)methyl]-1H-pyrrole-2-carboxylate
CID 79415550
methyl 5-[(2-butoxyethylamino)methyl]furan-3-carboxylate
CID 104586125
2-butoxy-N-[(4-methoxyphenyl)methyl]ethanamine
CID 55137655
methyl 5-[[(3-hydroxycyclobutyl)methylamino]methyl]-1H-pyrrole-2-carboxylate
CID 79416139
methyl 2-[2-[(2-butoxyethylamino)methyl]phenyl]acetate
CID 115461715
methyl 5-[[(3-methylcyclopentyl)amino]methyl]-1H-pyrrole-2-carboxylate
CID 114543965

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2-butoxyethylamino)methyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 5-[(2-butoxyethylamino)methyl]-1H-pyrrole-2-carboxylate (CID 79415460) is methyl 5-[(2-butoxyethylamino)methyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 5-[(2-butoxyethylamino)methyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 5-[(2-butoxyethylamino)methyl]-1H-pyrrole-2-carboxylate is CCCCOCCNCc1ccc(C(=O)OC)[nH]1.
What is the InChIKey of methyl 5-[(2-butoxyethylamino)methyl]-1H-pyrrole-2-carboxylate?
The InChIKey is UWJOGEHYCNQQEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-3-4-8-18-9-7-14-10-11-5-6-12(15-11)13(16)17-2/h5-6,14-15H,3-4,7-10H2,1-2H3.
What are the key properties of methyl 5-[(2-butoxyethylamino)methyl]-1H-pyrrole-2-carboxylate?
methyl 5-[(2-butoxyethylamino)methyl]-1H-pyrrole-2-carboxylate has a molecular weight of 254.33 g/mol, XLogP of 1.71, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(2-butoxyethylamino)methyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 79415460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).