N-methyl-1-[1-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]pyrrol-3-yl]propan-1-amine

C12H18N4O — CID 79104806

IUPACN-methyl-1-[1-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]pyrrol-3-yl]propan-1-amine
SMILESCCC(NC)c1ccn(Cc2nonc2C)c1
InChIInChI=1S/C12H18N4O/c1-4-11(13-3)10-5-6-16(7-10)8-12-9(2)14-17-15-12/h5-7,11,13H,4,8H2,1-3H3
InChIKeyJBEIPNWDWTUDID-UHFFFAOYSA-N
MW234.30 g/mol
LogP1.90
Rot. Bonds5

About N-methyl-1-[1-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]pyrrol-3-yl]propan-1-amine

N-methyl-1-[1-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]pyrrol-3-yl]propan-1-amine (PubChem CID 79104806) has the molecular formula C12H18N4O and a molecular weight of 234.30 g/mol. Its IUPAC name is N-methyl-1-[1-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]pyrrol-3-yl]propan-1-amine.

Molecular Properties

Compound NameN-methyl-1-[1-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]pyrrol-3-yl]propan-1-amine
PubChem CID79104806
Molecular FormulaC12H18N4O
Molecular Weight234.30 g/mol
Exact Mass234.15
IUPAC NameN-methyl-1-[1-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]pyrrol-3-yl]propan-1-amine
SMILESCCC(NC)c1ccn(Cc2nonc2C)c1
InChIInChI=1S/C12H18N4O/c1-4-11(13-3)10-5-6-16(7-10)8-12-9(2)14-17-15-12/h5-7,11,13H,4,8H2,1-3H3
InChIKeyJBEIPNWDWTUDID-UHFFFAOYSA-N
XLogP1.90
TPSA55.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[1-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]pyrrol-3-yl]propan-1-amine?
The IUPAC name of N-methyl-1-[1-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]pyrrol-3-yl]propan-1-amine (CID 79104806) is N-methyl-1-[1-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]pyrrol-3-yl]propan-1-amine.
What is the SMILES notation for N-methyl-1-[1-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]pyrrol-3-yl]propan-1-amine?
The canonical SMILES for N-methyl-1-[1-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]pyrrol-3-yl]propan-1-amine is CCC(NC)c1ccn(Cc2nonc2C)c1.
What is the InChIKey of N-methyl-1-[1-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]pyrrol-3-yl]propan-1-amine?
The InChIKey is JBEIPNWDWTUDID-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O/c1-4-11(13-3)10-5-6-16(7-10)8-12-9(2)14-17-15-12/h5-7,11,13H,4,8H2,1-3H3.
What are the key properties of N-methyl-1-[1-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]pyrrol-3-yl]propan-1-amine?
N-methyl-1-[1-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]pyrrol-3-yl]propan-1-amine has a molecular weight of 234.30 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[1-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]pyrrol-3-yl]propan-1-amine is sourced from PubChem (CID 79104806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).