2-amino-1-[2-(4-phenylbutyl)pyrrol-2-yl]propan-1-ol

C17H24N2O — CID 57089177

IUPAC2-amino-1-[2-(4-phenylbutyl)pyrrol-2-yl]propan-1-ol
SMILESCC(N)C(O)C1(CCCCc2ccccc2)C=CC=N1
InChIInChI=1S/C17H24N2O/c1-14(18)16(20)17(12-7-13-19-17)11-6-5-10-15-8-3-2-4-9-15/h2-4,7-9,12-14,16,20H,5-6,10-11,18H2,1H3
InChIKeyLBTGLDJUBVUHOR-UHFFFAOYSA-N
MW272.39 g/mol
LogP2.49
Rot. Bonds7

About 2-amino-1-[2-(4-phenylbutyl)pyrrol-2-yl]propan-1-ol

2-amino-1-[2-(4-phenylbutyl)pyrrol-2-yl]propan-1-ol (PubChem CID 57089177) has the molecular formula C17H24N2O and a molecular weight of 272.39 g/mol. Its IUPAC name is 2-amino-1-[2-(4-phenylbutyl)pyrrol-2-yl]propan-1-ol.

Molecular Properties

Compound Name2-amino-1-[2-(4-phenylbutyl)pyrrol-2-yl]propan-1-ol
PubChem CID57089177
Molecular FormulaC17H24N2O
Molecular Weight272.39 g/mol
Exact Mass272.19
IUPAC Name2-amino-1-[2-(4-phenylbutyl)pyrrol-2-yl]propan-1-ol
SMILESCC(N)C(O)C1(CCCCc2ccccc2)C=CC=N1
InChIInChI=1S/C17H24N2O/c1-14(18)16(20)17(12-7-13-19-17)11-6-5-10-15-8-3-2-4-9-15/h2-4,7-9,12-14,16,20H,5-6,10-11,18H2,1H3
InChIKeyLBTGLDJUBVUHOR-UHFFFAOYSA-N
XLogP2.49
TPSA58.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 57097507
2-(2-Methylpyrrol-2-yl)-3-phenylpropan-1-ol
CID 57112217
2-[2-[6-(Benzylamino)hexyl]pyrrol-2-yl]ethanol
CID 57112247
3-Amino-1-phenylpentan-2-ol
CID 57155399
2-[2-[6-(2-Phenylethylamino)hexyl]pyrrol-2-yl]ethanol
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CID 57177749

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[2-(4-phenylbutyl)pyrrol-2-yl]propan-1-ol?
The IUPAC name of 2-amino-1-[2-(4-phenylbutyl)pyrrol-2-yl]propan-1-ol (CID 57089177) is 2-amino-1-[2-(4-phenylbutyl)pyrrol-2-yl]propan-1-ol.
What is the SMILES notation for 2-amino-1-[2-(4-phenylbutyl)pyrrol-2-yl]propan-1-ol?
The canonical SMILES for 2-amino-1-[2-(4-phenylbutyl)pyrrol-2-yl]propan-1-ol is CC(N)C(O)C1(CCCCc2ccccc2)C=CC=N1.
What is the InChIKey of 2-amino-1-[2-(4-phenylbutyl)pyrrol-2-yl]propan-1-ol?
The InChIKey is LBTGLDJUBVUHOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O/c1-14(18)16(20)17(12-7-13-19-17)11-6-5-10-15-8-3-2-4-9-15/h2-4,7-9,12-14,16,20H,5-6,10-11,18H2,1H3.
What are the key properties of 2-amino-1-[2-(4-phenylbutyl)pyrrol-2-yl]propan-1-ol?
2-amino-1-[2-(4-phenylbutyl)pyrrol-2-yl]propan-1-ol has a molecular weight of 272.39 g/mol, XLogP of 2.49, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[2-(4-phenylbutyl)pyrrol-2-yl]propan-1-ol is sourced from PubChem (CID 57089177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).