N-[(1-methylpyrrol-3-yl)methyl]-2-(1,3-thiazol-2-yl)ethanamine

C11H15N3S — CID 66399001

IUPACN-[(1-methylpyrrol-3-yl)methyl]-2-(1,3-thiazol-2-yl)ethanamine
SMILESCn1ccc(CNCCc2nccs2)c1
InChIInChI=1S/C11H15N3S/c1-14-6-3-10(9-14)8-12-4-2-11-13-5-7-15-11/h3,5-7,9,12H,2,4,8H2,1H3
InChIKeyQBHNHDDBTNEJAF-UHFFFAOYSA-N
MW221.33 g/mol
LogP1.81
Rot. Bonds5

About N-[(1-methylpyrrol-3-yl)methyl]-2-(1,3-thiazol-2-yl)ethanamine

N-[(1-methylpyrrol-3-yl)methyl]-2-(1,3-thiazol-2-yl)ethanamine (PubChem CID 66399001) has the molecular formula C11H15N3S and a molecular weight of 221.33 g/mol. Its IUPAC name is N-[(1-methylpyrrol-3-yl)methyl]-2-(1,3-thiazol-2-yl)ethanamine.

Molecular Properties

Compound NameN-[(1-methylpyrrol-3-yl)methyl]-2-(1,3-thiazol-2-yl)ethanamine
PubChem CID66399001
Molecular FormulaC11H15N3S
Molecular Weight221.33 g/mol
Exact Mass221.10
IUPAC NameN-[(1-methylpyrrol-3-yl)methyl]-2-(1,3-thiazol-2-yl)ethanamine
SMILESCn1ccc(CNCCc2nccs2)c1
InChIInChI=1S/C11H15N3S/c1-14-6-3-10(9-14)8-12-4-2-11-13-5-7-15-11/h3,5-7,9,12H,2,4,8H2,1H3
InChIKeyQBHNHDDBTNEJAF-UHFFFAOYSA-N
XLogP1.81
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.33
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1-methylpyrrol-3-yl)methyl]-2-(1,3-thiazol-2-yl)ethanamine?
The IUPAC name of N-[(1-methylpyrrol-3-yl)methyl]-2-(1,3-thiazol-2-yl)ethanamine (CID 66399001) is N-[(1-methylpyrrol-3-yl)methyl]-2-(1,3-thiazol-2-yl)ethanamine.
What is the SMILES notation for N-[(1-methylpyrrol-3-yl)methyl]-2-(1,3-thiazol-2-yl)ethanamine?
The canonical SMILES for N-[(1-methylpyrrol-3-yl)methyl]-2-(1,3-thiazol-2-yl)ethanamine is Cn1ccc(CNCCc2nccs2)c1.
What is the InChIKey of N-[(1-methylpyrrol-3-yl)methyl]-2-(1,3-thiazol-2-yl)ethanamine?
The InChIKey is QBHNHDDBTNEJAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3S/c1-14-6-3-10(9-14)8-12-4-2-11-13-5-7-15-11/h3,5-7,9,12H,2,4,8H2,1H3.
What are the key properties of N-[(1-methylpyrrol-3-yl)methyl]-2-(1,3-thiazol-2-yl)ethanamine?
N-[(1-methylpyrrol-3-yl)methyl]-2-(1,3-thiazol-2-yl)ethanamine has a molecular weight of 221.33 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methylpyrrol-3-yl)methyl]-2-(1,3-thiazol-2-yl)ethanamine is sourced from PubChem (CID 66399001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).