1-[1-[(5-ethylthiophen-2-yl)methyl]pyrrol-3-yl]-N-methylbutan-1-amine

C16H24N2S — CID 79109274

IUPAC1-[1-[(5-ethylthiophen-2-yl)methyl]pyrrol-3-yl]-N-methylbutan-1-amine
SMILESCCCC(NC)c1ccn(Cc2ccc(CC)s2)c1
InChIInChI=1S/C16H24N2S/c1-4-6-16(17-3)13-9-10-18(11-13)12-15-8-7-14(5-2)19-15/h7-11,16-17H,4-6,12H2,1-3H3
InChIKeyKPVKAKPPMLFCGL-UHFFFAOYSA-N
MW276.45 g/mol
LogP4.22
Rot. Bonds7

About 1-[1-[(5-ethylthiophen-2-yl)methyl]pyrrol-3-yl]-N-methylbutan-1-amine

1-[1-[(5-ethylthiophen-2-yl)methyl]pyrrol-3-yl]-N-methylbutan-1-amine (PubChem CID 79109274) has the molecular formula C16H24N2S and a molecular weight of 276.45 g/mol. Its IUPAC name is 1-[1-[(5-ethylthiophen-2-yl)methyl]pyrrol-3-yl]-N-methylbutan-1-amine.

Molecular Properties

Compound Name1-[1-[(5-ethylthiophen-2-yl)methyl]pyrrol-3-yl]-N-methylbutan-1-amine
PubChem CID79109274
Molecular FormulaC16H24N2S
Molecular Weight276.45 g/mol
Exact Mass276.17
IUPAC Name1-[1-[(5-ethylthiophen-2-yl)methyl]pyrrol-3-yl]-N-methylbutan-1-amine
SMILESCCCC(NC)c1ccn(Cc2ccc(CC)s2)c1
InChIInChI=1S/C16H24N2S/c1-4-6-16(17-3)13-9-10-18(11-13)12-15-8-7-14(5-2)19-15/h7-11,16-17H,4-6,12H2,1-3H3
InChIKeyKPVKAKPPMLFCGL-UHFFFAOYSA-N
XLogP4.22
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.45
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-[(5-ethylthiophen-2-yl)methyl]pyrrol-3-yl]ethanamine
CID 79102092
1-[1-[(5-bromothiophen-2-yl)methyl]pyrrol-3-yl]-N-ethylbutan-1-amine
CID 79108463
N-methyl-1-[1-[(2-methylphenyl)methyl]pyrrol-3-yl]butan-1-amine
CID 79109106
1-[1-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)pyrrol-3-yl]-N-methylbutan-1-amine
CID 115332701
1-[1-[(2,4-difluorophenyl)methyl]pyrrol-3-yl]-N-methylbutan-1-amine
CID 79109874
1-[1-[(2,5-dichlorophenyl)methyl]pyrrol-3-yl]-N-methylbutan-1-amine
CID 79110166
N-methyl-1-[1-[(2-propyl-1,3-thiazol-4-yl)methyl]pyrrol-3-yl]butan-1-amine
CID 79108454
1-[1-[(4-fluoro-2-methylphenyl)methyl]pyrrol-3-yl]-N-methylbutan-1-amine
CID 114346680
N-methyl-1-[1-[2-[(2-methylpropan-2-yl)oxy]ethyl]pyrrol-3-yl]butan-1-amine
CID 112591103
1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrrol-3-yl]-N-methylbutan-1-amine
CID 79109903
N-methyl-1-[1-[(3-propylimidazol-4-yl)methyl]pyrrol-3-yl]butan-1-amine
CID 79109904
N-ethyl-1-[1-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrrol-3-yl]butan-1-amine
CID 79109742

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(5-ethylthiophen-2-yl)methyl]pyrrol-3-yl]-N-methylbutan-1-amine?
The IUPAC name of 1-[1-[(5-ethylthiophen-2-yl)methyl]pyrrol-3-yl]-N-methylbutan-1-amine (CID 79109274) is 1-[1-[(5-ethylthiophen-2-yl)methyl]pyrrol-3-yl]-N-methylbutan-1-amine.
What is the SMILES notation for 1-[1-[(5-ethylthiophen-2-yl)methyl]pyrrol-3-yl]-N-methylbutan-1-amine?
The canonical SMILES for 1-[1-[(5-ethylthiophen-2-yl)methyl]pyrrol-3-yl]-N-methylbutan-1-amine is CCCC(NC)c1ccn(Cc2ccc(CC)s2)c1.
What is the InChIKey of 1-[1-[(5-ethylthiophen-2-yl)methyl]pyrrol-3-yl]-N-methylbutan-1-amine?
The InChIKey is KPVKAKPPMLFCGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2S/c1-4-6-16(17-3)13-9-10-18(11-13)12-15-8-7-14(5-2)19-15/h7-11,16-17H,4-6,12H2,1-3H3.
What are the key properties of 1-[1-[(5-ethylthiophen-2-yl)methyl]pyrrol-3-yl]-N-methylbutan-1-amine?
1-[1-[(5-ethylthiophen-2-yl)methyl]pyrrol-3-yl]-N-methylbutan-1-amine has a molecular weight of 276.45 g/mol, XLogP of 4.22, 7 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]-N-methylbutan-1-amine is sourced from PubChem (CID 79109274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).