1-[1-[(5-ethylthiophen-2-yl)methyl]pyrrol-3-yl]ethanamine

C13H18N2S — CID 79102092

IUPAC1-[1-[(5-ethylthiophen-2-yl)methyl]pyrrol-3-yl]ethanamine
SMILESCCc1ccc(Cn2ccc(C(C)N)c2)s1
InChIInChI=1S/C13H18N2S/c1-3-12-4-5-13(16-12)9-15-7-6-11(8-15)10(2)14/h4-8,10H,3,9,14H2,1-2H3
InChIKeyMRNLZAQCAWKMEU-UHFFFAOYSA-N
MW234.37 g/mol
LogP3.18
Rot. Bonds4

About 1-[1-[(5-ethylthiophen-2-yl)methyl]pyrrol-3-yl]ethanamine

1-[1-[(5-ethylthiophen-2-yl)methyl]pyrrol-3-yl]ethanamine (PubChem CID 79102092) has the molecular formula C13H18N2S and a molecular weight of 234.37 g/mol. Its IUPAC name is 1-[1-[(5-ethylthiophen-2-yl)methyl]pyrrol-3-yl]ethanamine.

Molecular Properties

Compound Name1-[1-[(5-ethylthiophen-2-yl)methyl]pyrrol-3-yl]ethanamine
PubChem CID79102092
Molecular FormulaC13H18N2S
Molecular Weight234.37 g/mol
Exact Mass234.12
IUPAC Name1-[1-[(5-ethylthiophen-2-yl)methyl]pyrrol-3-yl]ethanamine
SMILESCCc1ccc(Cn2ccc(C(C)N)c2)s1
InChIInChI=1S/C13H18N2S/c1-3-12-4-5-13(16-12)9-15-7-6-11(8-15)10(2)14/h4-8,10H,3,9,14H2,1-2H3
InChIKeyMRNLZAQCAWKMEU-UHFFFAOYSA-N
XLogP3.18
TPSA30.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.37
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(5-ethylthiophen-2-yl)methyl]pyrrol-3-yl]ethanamine?
The IUPAC name of 1-[1-[(5-ethylthiophen-2-yl)methyl]pyrrol-3-yl]ethanamine (CID 79102092) is 1-[1-[(5-ethylthiophen-2-yl)methyl]pyrrol-3-yl]ethanamine.
What is the SMILES notation for 1-[1-[(5-ethylthiophen-2-yl)methyl]pyrrol-3-yl]ethanamine?
The canonical SMILES for 1-[1-[(5-ethylthiophen-2-yl)methyl]pyrrol-3-yl]ethanamine is CCc1ccc(Cn2ccc(C(C)N)c2)s1.
What is the InChIKey of 1-[1-[(5-ethylthiophen-2-yl)methyl]pyrrol-3-yl]ethanamine?
The InChIKey is MRNLZAQCAWKMEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2S/c1-3-12-4-5-13(16-12)9-15-7-6-11(8-15)10(2)14/h4-8,10H,3,9,14H2,1-2H3.
What are the key properties of 1-[1-[(5-ethylthiophen-2-yl)methyl]pyrrol-3-yl]ethanamine?
1-[1-[(5-ethylthiophen-2-yl)methyl]pyrrol-3-yl]ethanamine has a molecular weight of 234.37 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(5-ethylthiophen-2-yl)methyl]pyrrol-3-yl]ethanamine is sourced from PubChem (CID 79102092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).