2-methyl-1-[1-(1,3-thiazol-4-ylmethyl)pyrrol-3-yl]propan-1-amine

C12H17N3S — CID 79097204

IUPAC2-methyl-1-[1-(1,3-thiazol-4-ylmethyl)pyrrol-3-yl]propan-1-amine
SMILESCC(C)C(N)c1ccn(Cc2cscn2)c1
InChIInChI=1S/C12H17N3S/c1-9(2)12(13)10-3-4-15(5-10)6-11-7-16-8-14-11/h3-5,7-9,12H,6,13H2,1-2H3
InChIKeyBTBGALZVISMRNU-UHFFFAOYSA-N
MW235.36 g/mol
LogP2.65
Rot. Bonds4

About 2-methyl-1-[1-(1,3-thiazol-4-ylmethyl)pyrrol-3-yl]propan-1-amine

2-methyl-1-[1-(1,3-thiazol-4-ylmethyl)pyrrol-3-yl]propan-1-amine (PubChem CID 79097204) has the molecular formula C12H17N3S and a molecular weight of 235.36 g/mol. Its IUPAC name is 2-methyl-1-[1-(1,3-thiazol-4-ylmethyl)pyrrol-3-yl]propan-1-amine.

Molecular Properties

Compound Name2-methyl-1-[1-(1,3-thiazol-4-ylmethyl)pyrrol-3-yl]propan-1-amine
PubChem CID79097204
Molecular FormulaC12H17N3S
Molecular Weight235.36 g/mol
Exact Mass235.11
IUPAC Name2-methyl-1-[1-(1,3-thiazol-4-ylmethyl)pyrrol-3-yl]propan-1-amine
SMILESCC(C)C(N)c1ccn(Cc2cscn2)c1
InChIInChI=1S/C12H17N3S/c1-9(2)12(13)10-3-4-15(5-10)6-11-7-16-8-14-11/h3-5,7-9,12H,6,13H2,1-2H3
InChIKeyBTBGALZVISMRNU-UHFFFAOYSA-N
XLogP2.65
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.36
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[1-(1,3-thiazol-4-ylmethyl)pyrrol-3-yl]propan-1-amine?
The IUPAC name of 2-methyl-1-[1-(1,3-thiazol-4-ylmethyl)pyrrol-3-yl]propan-1-amine (CID 79097204) is 2-methyl-1-[1-(1,3-thiazol-4-ylmethyl)pyrrol-3-yl]propan-1-amine.
What is the SMILES notation for 2-methyl-1-[1-(1,3-thiazol-4-ylmethyl)pyrrol-3-yl]propan-1-amine?
The canonical SMILES for 2-methyl-1-[1-(1,3-thiazol-4-ylmethyl)pyrrol-3-yl]propan-1-amine is CC(C)C(N)c1ccn(Cc2cscn2)c1.
What is the InChIKey of 2-methyl-1-[1-(1,3-thiazol-4-ylmethyl)pyrrol-3-yl]propan-1-amine?
The InChIKey is BTBGALZVISMRNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3S/c1-9(2)12(13)10-3-4-15(5-10)6-11-7-16-8-14-11/h3-5,7-9,12H,6,13H2,1-2H3.
What are the key properties of 2-methyl-1-[1-(1,3-thiazol-4-ylmethyl)pyrrol-3-yl]propan-1-amine?
2-methyl-1-[1-(1,3-thiazol-4-ylmethyl)pyrrol-3-yl]propan-1-amine has a molecular weight of 235.36 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[1-(1,3-thiazol-4-ylmethyl)pyrrol-3-yl]propan-1-amine is sourced from PubChem (CID 79097204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).