N-methyl-1-[1-[(3-propan-2-ylimidazol-4-yl)methyl]pyrrol-3-yl]butan-1-amine

C16H26N4 — CID 79109417

IUPACN-methyl-1-[1-[(3-propan-2-ylimidazol-4-yl)methyl]pyrrol-3-yl]butan-1-amine
SMILESCCCC(NC)c1ccn(Cc2cncn2C(C)C)c1
InChIInChI=1S/C16H26N4/c1-5-6-16(17-4)14-7-8-19(10-14)11-15-9-18-12-20(15)13(2)3/h7-10,12-13,16-17H,5-6,11H2,1-4H3
InChIKeyZJPKGZYUVADSEY-UHFFFAOYSA-N
MW274.41 g/mol
LogP3.37
Rot. Bonds7

About N-methyl-1-[1-[(3-propan-2-ylimidazol-4-yl)methyl]pyrrol-3-yl]butan-1-amine

N-methyl-1-[1-[(3-propan-2-ylimidazol-4-yl)methyl]pyrrol-3-yl]butan-1-amine (PubChem CID 79109417) has the molecular formula C16H26N4 and a molecular weight of 274.41 g/mol. Its IUPAC name is N-methyl-1-[1-[(3-propan-2-ylimidazol-4-yl)methyl]pyrrol-3-yl]butan-1-amine.

Molecular Properties

Compound NameN-methyl-1-[1-[(3-propan-2-ylimidazol-4-yl)methyl]pyrrol-3-yl]butan-1-amine
PubChem CID79109417
Molecular FormulaC16H26N4
Molecular Weight274.41 g/mol
Exact Mass274.22
IUPAC NameN-methyl-1-[1-[(3-propan-2-ylimidazol-4-yl)methyl]pyrrol-3-yl]butan-1-amine
SMILESCCCC(NC)c1ccn(Cc2cncn2C(C)C)c1
InChIInChI=1S/C16H26N4/c1-5-6-16(17-4)14-7-8-19(10-14)11-15-9-18-12-20(15)13(2)3/h7-10,12-13,16-17H,5-6,11H2,1-4H3
InChIKeyZJPKGZYUVADSEY-UHFFFAOYSA-N
XLogP3.37
TPSA34.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[1-[(3-propan-2-ylimidazol-4-yl)methyl]pyrrol-3-yl]butan-1-amine?
The IUPAC name of N-methyl-1-[1-[(3-propan-2-ylimidazol-4-yl)methyl]pyrrol-3-yl]butan-1-amine (CID 79109417) is N-methyl-1-[1-[(3-propan-2-ylimidazol-4-yl)methyl]pyrrol-3-yl]butan-1-amine.
What is the SMILES notation for N-methyl-1-[1-[(3-propan-2-ylimidazol-4-yl)methyl]pyrrol-3-yl]butan-1-amine?
The canonical SMILES for N-methyl-1-[1-[(3-propan-2-ylimidazol-4-yl)methyl]pyrrol-3-yl]butan-1-amine is CCCC(NC)c1ccn(Cc2cncn2C(C)C)c1.
What is the InChIKey of N-methyl-1-[1-[(3-propan-2-ylimidazol-4-yl)methyl]pyrrol-3-yl]butan-1-amine?
The InChIKey is ZJPKGZYUVADSEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4/c1-5-6-16(17-4)14-7-8-19(10-14)11-15-9-18-12-20(15)13(2)3/h7-10,12-13,16-17H,5-6,11H2,1-4H3.
What are the key properties of N-methyl-1-[1-[(3-propan-2-ylimidazol-4-yl)methyl]pyrrol-3-yl]butan-1-amine?
N-methyl-1-[1-[(3-propan-2-ylimidazol-4-yl)methyl]pyrrol-3-yl]butan-1-amine has a molecular weight of 274.41 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[1-[(3-propan-2-ylimidazol-4-yl)methyl]pyrrol-3-yl]butan-1-amine is sourced from PubChem (CID 79109417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).