N-methyl-1-[1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrrol-3-yl]butan-1-amine

C16H27N5 — CID 79108050

IUPACN-methyl-1-[1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrrol-3-yl]butan-1-amine
SMILESCCCC(NC)c1ccn(Cc2ncnn2CC(C)C)c1
InChIInChI=1S/C16H27N5/c1-5-6-15(17-4)14-7-8-20(10-14)11-16-18-12-19-21(16)9-13(2)3/h7-8,10,12-13,15,17H,5-6,9,11H2,1-4H3
InChIKeyZPQHRMQZDLIAKL-UHFFFAOYSA-N
MW289.43 g/mol
LogP2.84
Rot. Bonds8

About N-methyl-1-[1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrrol-3-yl]butan-1-amine

N-methyl-1-[1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrrol-3-yl]butan-1-amine (PubChem CID 79108050) has the molecular formula C16H27N5 and a molecular weight of 289.43 g/mol. Its IUPAC name is N-methyl-1-[1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrrol-3-yl]butan-1-amine.

Molecular Properties

Compound NameN-methyl-1-[1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrrol-3-yl]butan-1-amine
PubChem CID79108050
Molecular FormulaC16H27N5
Molecular Weight289.43 g/mol
Exact Mass289.23
IUPAC NameN-methyl-1-[1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrrol-3-yl]butan-1-amine
SMILESCCCC(NC)c1ccn(Cc2ncnn2CC(C)C)c1
InChIInChI=1S/C16H27N5/c1-5-6-15(17-4)14-7-8-20(10-14)11-16-18-12-19-21(16)9-13(2)3/h7-8,10,12-13,15,17H,5-6,9,11H2,1-4H3
InChIKeyZPQHRMQZDLIAKL-UHFFFAOYSA-N
XLogP2.84
TPSA47.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.43
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-methyl-1-[1-[(2-propyl-1,2,4-triazol-3-yl)methyl]pyrrol-3-yl]propan-1-amine
CID 79104717
N-ethyl-1-[1-[(2-propyl-1,2,4-triazol-3-yl)methyl]pyrrol-3-yl]propan-1-amine
CID 79104903
N-ethyl-1-[1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pyrrol-3-yl]propan-1-amine
CID 79105165
N-propyl-1-[1-[(2-propyl-1,2,4-triazol-3-yl)methyl]pyrrol-3-yl]propan-1-amine
CID 79109793
1-[1-[(2-propyl-1,2,4-triazol-3-yl)methyl]pyrrol-3-yl]ethanamine
CID 79101803
N-methyl-1-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]-3-propylhexan-2-amine
CID 104999897
N-methyl-1-[1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrrol-2-yl]ethanamine
CID 79102342
N-methyl-1-[1-[(3-propan-2-ylimidazol-4-yl)methyl]pyrrol-3-yl]butan-1-amine
CID 79109417
1-[1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]pyrrol-3-yl]propan-1-amine
CID 79105314
N-methyl-1-[1-[(2-methylphenyl)methyl]pyrrol-3-yl]butan-1-amine
CID 79109106
1-[1-[(5-ethylthiophen-2-yl)methyl]pyrrol-3-yl]-N-methylbutan-1-amine
CID 79109274
N-[1-[1-[(2-methyl-1,2,4-triazol-3-yl)methyl]pyrrol-3-yl]ethyl]propan-1-amine
CID 79098261

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrrol-3-yl]butan-1-amine?
The IUPAC name of N-methyl-1-[1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrrol-3-yl]butan-1-amine (CID 79108050) is N-methyl-1-[1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrrol-3-yl]butan-1-amine.
What is the SMILES notation for N-methyl-1-[1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrrol-3-yl]butan-1-amine?
The canonical SMILES for N-methyl-1-[1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrrol-3-yl]butan-1-amine is CCCC(NC)c1ccn(Cc2ncnn2CC(C)C)c1.
What is the InChIKey of N-methyl-1-[1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrrol-3-yl]butan-1-amine?
The InChIKey is ZPQHRMQZDLIAKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5/c1-5-6-15(17-4)14-7-8-20(10-14)11-16-18-12-19-21(16)9-13(2)3/h7-8,10,12-13,15,17H,5-6,9,11H2,1-4H3.
What are the key properties of N-methyl-1-[1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrrol-3-yl]butan-1-amine?
N-methyl-1-[1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrrol-3-yl]butan-1-amine has a molecular weight of 289.43 g/mol, XLogP of 2.84, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]pyrrol-3-yl]butan-1-amine is sourced from PubChem (CID 79108050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).