1-(1-hexylpyrrol-3-yl)-2-methyl-N-propylpropan-1-amine

C17H32N2 — CID 79097646

IUPAC1-(1-hexylpyrrol-3-yl)-2-methyl-N-propylpropan-1-amine
SMILESCCCCCCn1ccc(C(NCCC)C(C)C)c1
InChIInChI=1S/C17H32N2/c1-5-7-8-9-12-19-13-10-16(14-19)17(15(3)4)18-11-6-2/h10,13-15,17-18H,5-9,11-12H2,1-4H3
InChIKeyDVXTYPUOHHWFLR-UHFFFAOYSA-N
MW264.46 g/mol
LogP4.77
Rot. Bonds10

About 1-(1-hexylpyrrol-3-yl)-2-methyl-N-propylpropan-1-amine

1-(1-hexylpyrrol-3-yl)-2-methyl-N-propylpropan-1-amine (PubChem CID 79097646) has the molecular formula C17H32N2 and a molecular weight of 264.46 g/mol. Its IUPAC name is 1-(1-hexylpyrrol-3-yl)-2-methyl-N-propylpropan-1-amine.

Molecular Properties

Compound Name1-(1-hexylpyrrol-3-yl)-2-methyl-N-propylpropan-1-amine
PubChem CID79097646
Molecular FormulaC17H32N2
Molecular Weight264.46 g/mol
Exact Mass264.26
IUPAC Name1-(1-hexylpyrrol-3-yl)-2-methyl-N-propylpropan-1-amine
SMILESCCCCCCn1ccc(C(NCCC)C(C)C)c1
InChIInChI=1S/C17H32N2/c1-5-7-8-9-12-19-13-10-16(14-19)17(15(3)4)18-11-6-2/h10,13-15,17-18H,5-9,11-12H2,1-4H3
InChIKeyDVXTYPUOHHWFLR-UHFFFAOYSA-N
XLogP4.77
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.46
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[1-[3-(2-methoxyethoxy)propyl]pyrrol-3-yl]-2-methyl-N-propylpropan-1-amine
CID 103411325
2-methyl-N-propyl-1-[1-(2-propylsulfonylethyl)pyrrol-3-yl]propan-1-amine
CID 106717790
1-[1-(ethoxymethyl)pyrrol-3-yl]-2-methyl-N-propylpropan-1-amine
CID 79097651
N-ethyl-N-methyl-2-[3-[2-methyl-1-(propylamino)propyl]pyrrol-1-yl]acetamide
CID 79097566
N-butan-2-yl-2-[3-[2-methyl-1-(propylamino)propyl]pyrrol-1-yl]acetamide
CID 79108845
2-methyl-1-[1-[(3-methylimidazol-4-yl)methyl]pyrrol-3-yl]-N-propylpropan-1-amine
CID 79097821
N-ethyl-1-[1-(2-methoxyethyl)pyrrol-3-yl]-2-methylpropan-1-amine
CID 79098074
N-ethyl-2-methyl-1-[1-(3,3,3-trifluoropropyl)pyrrol-3-yl]propan-1-amine
CID 79097392
1-(1-octylpyrrol-3-yl)propan-1-amine
CID 79105838
N-ethyl-2-methyl-1-[1-[3-(2,2,2-trifluoroethoxy)propyl]pyrrol-3-yl]propan-1-amine
CID 79109121
1-[1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]pyrrol-3-yl]-2-methyl-N-propylpropan-1-amine
CID 79109146
N-ethyl-1-[1-(2-imidazol-1-ylethyl)pyrrol-3-yl]-2-methylpropan-1-amine
CID 79097991

Frequently Asked Questions

What is the IUPAC name of 1-(1-hexylpyrrol-3-yl)-2-methyl-N-propylpropan-1-amine?
The IUPAC name of 1-(1-hexylpyrrol-3-yl)-2-methyl-N-propylpropan-1-amine (CID 79097646) is 1-(1-hexylpyrrol-3-yl)-2-methyl-N-propylpropan-1-amine.
What is the SMILES notation for 1-(1-hexylpyrrol-3-yl)-2-methyl-N-propylpropan-1-amine?
The canonical SMILES for 1-(1-hexylpyrrol-3-yl)-2-methyl-N-propylpropan-1-amine is CCCCCCn1ccc(C(NCCC)C(C)C)c1.
What is the InChIKey of 1-(1-hexylpyrrol-3-yl)-2-methyl-N-propylpropan-1-amine?
The InChIKey is DVXTYPUOHHWFLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2/c1-5-7-8-9-12-19-13-10-16(14-19)17(15(3)4)18-11-6-2/h10,13-15,17-18H,5-9,11-12H2,1-4H3.
What are the key properties of 1-(1-hexylpyrrol-3-yl)-2-methyl-N-propylpropan-1-amine?
1-(1-hexylpyrrol-3-yl)-2-methyl-N-propylpropan-1-amine has a molecular weight of 264.46 g/mol, XLogP of 4.77, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-hexylpyrrol-3-yl)-2-methyl-N-propylpropan-1-amine is sourced from PubChem (CID 79097646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).