N-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methyl]butan-1-amine

C18H26N2O — CID 50850628

IUPACN-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methyl]butan-1-amine
SMILESCCCCNCc1cc(C)n(-c2ccc(OC)cc2)c1C
InChIInChI=1S/C18H26N2O/c1-5-6-11-19-13-16-12-14(2)20(15(16)3)17-7-9-18(21-4)10-8-17/h7-10,12,19H,5-6,11,13H2,1-4H3
InChIKeyUIKXZUWCYDRNDD-UHFFFAOYSA-N
MW286.42 g/mol
LogP3.99
Rot. Bonds7

About N-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methyl]butan-1-amine

N-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methyl]butan-1-amine (PubChem CID 50850628) has the molecular formula C18H26N2O and a molecular weight of 286.42 g/mol. Its IUPAC name is N-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methyl]butan-1-amine.

Molecular Properties

Compound NameN-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methyl]butan-1-amine
PubChem CID50850628
Molecular FormulaC18H26N2O
Molecular Weight286.42 g/mol
Exact Mass286.20
IUPAC NameN-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methyl]butan-1-amine
SMILESCCCCNCc1cc(C)n(-c2ccc(OC)cc2)c1C
InChIInChI=1S/C18H26N2O/c1-5-6-11-19-13-16-12-14(2)20(15(16)3)17-7-9-18(21-4)10-8-17/h7-10,12,19H,5-6,11,13H2,1-4H3
InChIKeyUIKXZUWCYDRNDD-UHFFFAOYSA-N
XLogP3.99
TPSA26.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methyl]butan-1-amine?
The IUPAC name of N-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methyl]butan-1-amine (CID 50850628) is N-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methyl]butan-1-amine.
What is the SMILES notation for N-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methyl]butan-1-amine?
The canonical SMILES for N-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methyl]butan-1-amine is CCCCNCc1cc(C)n(-c2ccc(OC)cc2)c1C.
What is the InChIKey of N-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methyl]butan-1-amine?
The InChIKey is UIKXZUWCYDRNDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O/c1-5-6-11-19-13-16-12-14(2)20(15(16)3)17-7-9-18(21-4)10-8-17/h7-10,12,19H,5-6,11,13H2,1-4H3.
What are the key properties of N-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methyl]butan-1-amine?
N-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methyl]butan-1-amine has a molecular weight of 286.42 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methyl]butan-1-amine is sourced from PubChem (CID 50850628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).