2-methyl-N-[(1-propylpyrrol-3-yl)methyl]but-3-yn-2-amine

C13H20N2 — CID 66415006

IUPAC2-methyl-N-[(1-propylpyrrol-3-yl)methyl]but-3-yn-2-amine
SMILESC#CC(C)(C)NCc1ccn(CCC)c1
InChIInChI=1S/C13H20N2/c1-5-8-15-9-7-12(11-15)10-14-13(3,4)6-2/h2,7,9,11,14H,5,8,10H2,1,3-4H3
InChIKeyXFGXEXPODYIVNF-UHFFFAOYSA-N
MW204.32 g/mol
LogP2.40
Rot. Bonds5

About 2-methyl-N-[(1-propylpyrrol-3-yl)methyl]but-3-yn-2-amine

2-methyl-N-[(1-propylpyrrol-3-yl)methyl]but-3-yn-2-amine (PubChem CID 66415006) has the molecular formula C13H20N2 and a molecular weight of 204.32 g/mol. Its IUPAC name is 2-methyl-N-[(1-propylpyrrol-3-yl)methyl]but-3-yn-2-amine.

Molecular Properties

Compound Name2-methyl-N-[(1-propylpyrrol-3-yl)methyl]but-3-yn-2-amine
PubChem CID66415006
Molecular FormulaC13H20N2
Molecular Weight204.32 g/mol
Exact Mass204.16
IUPAC Name2-methyl-N-[(1-propylpyrrol-3-yl)methyl]but-3-yn-2-amine
SMILESC#CC(C)(C)NCc1ccn(CCC)c1
InChIInChI=1S/C13H20N2/c1-5-8-15-9-7-12(11-15)10-14-13(3,4)6-2/h2,7,9,11,14H,5,8,10H2,1,3-4H3
InChIKeyXFGXEXPODYIVNF-UHFFFAOYSA-N
XLogP2.40
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.32
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(1-ethylpyrrol-3-yl)methyl]-2-methylbut-3-yn-2-amine
CID 66415005
N-[(2-methylpropan-2-yl)oxy]-1-(1-propylpyrrol-3-yl)methanamine
CID 82720010
2,3-dichloro-N-[(1-propylpyrrol-3-yl)methyl]aniline
CID 66400502
N-[[1-(3,3-dimethylbutyl)pyrrol-3-yl]methyl]-2-methylpropan-2-amine
CID 66404786
4-propyl-N-[(1-propylpyrrol-3-yl)methyl]aniline
CID 66399039
3-[(1-propylpyrrol-3-yl)methylamino]propanenitrile
CID 66399043
N-[(4-ethylphenyl)methyl]-2-methylbut-3-yn-2-amine
CID 63997117
N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-(1-propylpyrrol-3-yl)methanamine
CID 103527603
3,5-dichloro-N-[(1-propylpyrrol-3-yl)methyl]aniline
CID 66399850
2-methyl-N-[(1-propylpyrrol-3-yl)methyl]butan-1-amine
CID 66416750
1-(4-bromophenyl)-N-[(1-propylpyrrol-3-yl)methyl]methanamine
CID 66399030
2,4,6-trichloro-N-[(1-propylpyrrol-3-yl)methyl]aniline
CID 66399461

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(1-propylpyrrol-3-yl)methyl]but-3-yn-2-amine?
The IUPAC name of 2-methyl-N-[(1-propylpyrrol-3-yl)methyl]but-3-yn-2-amine (CID 66415006) is 2-methyl-N-[(1-propylpyrrol-3-yl)methyl]but-3-yn-2-amine.
What is the SMILES notation for 2-methyl-N-[(1-propylpyrrol-3-yl)methyl]but-3-yn-2-amine?
The canonical SMILES for 2-methyl-N-[(1-propylpyrrol-3-yl)methyl]but-3-yn-2-amine is C#CC(C)(C)NCc1ccn(CCC)c1.
What is the InChIKey of 2-methyl-N-[(1-propylpyrrol-3-yl)methyl]but-3-yn-2-amine?
The InChIKey is XFGXEXPODYIVNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2/c1-5-8-15-9-7-12(11-15)10-14-13(3,4)6-2/h2,7,9,11,14H,5,8,10H2,1,3-4H3.
What are the key properties of 2-methyl-N-[(1-propylpyrrol-3-yl)methyl]but-3-yn-2-amine?
2-methyl-N-[(1-propylpyrrol-3-yl)methyl]but-3-yn-2-amine has a molecular weight of 204.32 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(1-propylpyrrol-3-yl)methyl]but-3-yn-2-amine is sourced from PubChem (CID 66415006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).