N-[(1-methylpyrrol-2-yl)methyl]-2-(5-methyl-1,3-thiazol-2-yl)ethanamine

C12H17N3S — CID 115641746

IUPACN-[(1-methylpyrrol-2-yl)methyl]-2-(5-methyl-1,3-thiazol-2-yl)ethanamine
SMILESCc1cnc(CCNCc2cccn2C)s1
InChIInChI=1S/C12H17N3S/c1-10-8-14-12(16-10)5-6-13-9-11-4-3-7-15(11)2/h3-4,7-8,13H,5-6,9H2,1-2H3
InChIKeyCLYLNERITGOHMZ-UHFFFAOYSA-N
MW235.36 g/mol
LogP2.12
Rot. Bonds5

About N-[(1-methylpyrrol-2-yl)methyl]-2-(5-methyl-1,3-thiazol-2-yl)ethanamine

N-[(1-methylpyrrol-2-yl)methyl]-2-(5-methyl-1,3-thiazol-2-yl)ethanamine (PubChem CID 115641746) has the molecular formula C12H17N3S and a molecular weight of 235.36 g/mol. Its IUPAC name is N-[(1-methylpyrrol-2-yl)methyl]-2-(5-methyl-1,3-thiazol-2-yl)ethanamine.

Molecular Properties

Compound NameN-[(1-methylpyrrol-2-yl)methyl]-2-(5-methyl-1,3-thiazol-2-yl)ethanamine
PubChem CID115641746
Molecular FormulaC12H17N3S
Molecular Weight235.36 g/mol
Exact Mass235.11
IUPAC NameN-[(1-methylpyrrol-2-yl)methyl]-2-(5-methyl-1,3-thiazol-2-yl)ethanamine
SMILESCc1cnc(CCNCc2cccn2C)s1
InChIInChI=1S/C12H17N3S/c1-10-8-14-12(16-10)5-6-13-9-11-4-3-7-15(11)2/h3-4,7-8,13H,5-6,9H2,1-2H3
InChIKeyCLYLNERITGOHMZ-UHFFFAOYSA-N
XLogP2.12
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.36
LogP ≤ 52.12
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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Related Compounds

N-[(1-methylpyrrol-2-yl)methyl]-2-(3-methylthiophen-2-yl)ethanamine
CID 115897948
2-(5-methyl-1,3-thiazol-2-yl)-N-(pyridin-4-ylmethyl)ethanamine
CID 115640601
N-[(5-methyl-1,3-thiazol-2-yl)methyl]-2-phenylethanamine
CID 46784215
2-fluoro-N-[(1-methylpyrrol-2-yl)methyl]ethanamine
CID 130478285
N-[(1-methylpyrrol-2-yl)methyl]propan-1-amine;hydrochloride
CID 17293409
N-[(1-methylpyrrol-2-yl)methyl]-2-thiophen-3-ylethanamine
CID 62132424
N-[(1-methylpyrrol-2-yl)methyl]-3-phenylpropan-1-amine
CID 46398450
N-(cyclopentylmethyl)-2-(5-methyl-1,3-thiazol-2-yl)ethanamine
CID 115907724
N-[(1-methylpyrrol-2-yl)methyl]octan-1-amine;hydrochloride
CID 17331302
N-(cyclohexylmethyl)-2-(5-methyl-1,3-thiazol-2-yl)ethanamine
CID 115756917
N-[(5-methyl-1,3-thiazol-2-yl)methyl]-N'-phenylethane-1,2-diamine
CID 114128264
3-butoxy-N-[(1-methylpyrrol-2-yl)methyl]propan-1-amine
CID 115574170

Frequently Asked Questions

What is the IUPAC name of N-[(1-methylpyrrol-2-yl)methyl]-2-(5-methyl-1,3-thiazol-2-yl)ethanamine?
The IUPAC name of N-[(1-methylpyrrol-2-yl)methyl]-2-(5-methyl-1,3-thiazol-2-yl)ethanamine (CID 115641746) is N-[(1-methylpyrrol-2-yl)methyl]-2-(5-methyl-1,3-thiazol-2-yl)ethanamine.
What is the SMILES notation for N-[(1-methylpyrrol-2-yl)methyl]-2-(5-methyl-1,3-thiazol-2-yl)ethanamine?
The canonical SMILES for N-[(1-methylpyrrol-2-yl)methyl]-2-(5-methyl-1,3-thiazol-2-yl)ethanamine is Cc1cnc(CCNCc2cccn2C)s1.
What is the InChIKey of N-[(1-methylpyrrol-2-yl)methyl]-2-(5-methyl-1,3-thiazol-2-yl)ethanamine?
The InChIKey is CLYLNERITGOHMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3S/c1-10-8-14-12(16-10)5-6-13-9-11-4-3-7-15(11)2/h3-4,7-8,13H,5-6,9H2,1-2H3.
What are the key properties of N-[(1-methylpyrrol-2-yl)methyl]-2-(5-methyl-1,3-thiazol-2-yl)ethanamine?
N-[(1-methylpyrrol-2-yl)methyl]-2-(5-methyl-1,3-thiazol-2-yl)ethanamine has a molecular weight of 235.36 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methylpyrrol-2-yl)methyl]-2-(5-methyl-1,3-thiazol-2-yl)ethanamine is sourced from PubChem (CID 115641746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).