1-(1-octylpyrrol-3-yl)propan-1-amine

C15H28N2 — CID 79105838

IUPAC1-(1-octylpyrrol-3-yl)propan-1-amine
SMILESCCCCCCCCn1ccc(C(N)CC)c1
InChIInChI=1S/C15H28N2/c1-3-5-6-7-8-9-11-17-12-10-14(13-17)15(16)4-2/h10,12-13,15H,3-9,11,16H2,1-2H3
InChIKeyMKISIFFGWLZYOQ-UHFFFAOYSA-N
MW236.40 g/mol
LogP4.26
Rot. Bonds9

About 1-(1-octylpyrrol-3-yl)propan-1-amine

1-(1-octylpyrrol-3-yl)propan-1-amine (PubChem CID 79105838) has the molecular formula C15H28N2 and a molecular weight of 236.40 g/mol. Its IUPAC name is 1-(1-octylpyrrol-3-yl)propan-1-amine.

Molecular Properties

Compound Name1-(1-octylpyrrol-3-yl)propan-1-amine
PubChem CID79105838
Molecular FormulaC15H28N2
Molecular Weight236.40 g/mol
Exact Mass236.23
IUPAC Name1-(1-octylpyrrol-3-yl)propan-1-amine
SMILESCCCCCCCCn1ccc(C(N)CC)c1
InChIInChI=1S/C15H28N2/c1-3-5-6-7-8-9-11-17-12-10-14(13-17)15(16)4-2/h10,12-13,15H,3-9,11,16H2,1-2H3
InChIKeyMKISIFFGWLZYOQ-UHFFFAOYSA-N
XLogP4.26
TPSA30.95 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.40
LogP ≤ 54.26
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-ethoxypropyl)pyrrol-3-yl]propan-1-amine
CID 79105663
1-[1-(3-methylsulfonylpropyl)pyrrol-3-yl]propan-1-amine
CID 79105038
1-[1-[2-(diethylamino)ethyl]pyrrol-3-yl]propan-1-amine
CID 79104699
5-[3-(1-aminopropyl)pyrrol-1-yl]-2,2-dimethylpentanenitrile
CID 79104614
4-[3-(1-aminopropyl)pyrrol-1-yl]-2-methylbutan-2-ol
CID 79355721
1-[1-[3-(2-methoxyethoxy)propyl]pyrrol-3-yl]butan-1-amine
CID 103411315
1-[1-(2-phenylsulfanylethyl)pyrrol-3-yl]propan-1-amine
CID 79228556
1-[1-(2-phenoxyethyl)pyrrol-3-yl]propan-1-amine
CID 79105842
1-(1-hexylpyrrol-3-yl)-2-methyl-N-propylpropan-1-amine
CID 79097646
1-[1-(3-methylbutyl)pyrrol-3-yl]butan-1-amine
CID 79107801
3-amino-1-heptylpyridin-4-one
CID 82990837
2-[3-(1-aminopropyl)pyrrol-1-yl]-N-propan-2-ylacetamide
CID 79104950

Frequently Asked Questions

What is the IUPAC name of 1-(1-octylpyrrol-3-yl)propan-1-amine?
The IUPAC name of 1-(1-octylpyrrol-3-yl)propan-1-amine (CID 79105838) is 1-(1-octylpyrrol-3-yl)propan-1-amine.
What is the SMILES notation for 1-(1-octylpyrrol-3-yl)propan-1-amine?
The canonical SMILES for 1-(1-octylpyrrol-3-yl)propan-1-amine is CCCCCCCCn1ccc(C(N)CC)c1.
What is the InChIKey of 1-(1-octylpyrrol-3-yl)propan-1-amine?
The InChIKey is MKISIFFGWLZYOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2/c1-3-5-6-7-8-9-11-17-12-10-14(13-17)15(16)4-2/h10,12-13,15H,3-9,11,16H2,1-2H3.
What are the key properties of 1-(1-octylpyrrol-3-yl)propan-1-amine?
1-(1-octylpyrrol-3-yl)propan-1-amine has a molecular weight of 236.40 g/mol, XLogP of 4.26, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-octylpyrrol-3-yl)propan-1-amine is sourced from PubChem (CID 79105838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).