N-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methyl]butan-1-amine

C18H26N2 — CID 50850582

IUPACN-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methyl]butan-1-amine
SMILESCCCCNCc1cc(C)n(-c2ccc(C)cc2)c1C
InChIInChI=1S/C18H26N2/c1-5-6-11-19-13-17-12-15(3)20(16(17)4)18-9-7-14(2)8-10-18/h7-10,12,19H,5-6,11,13H2,1-4H3
InChIKeyCCKGASSSRNCRLJ-UHFFFAOYSA-N
MW270.42 g/mol
LogP4.29
Rot. Bonds6

About N-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methyl]butan-1-amine

N-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methyl]butan-1-amine (PubChem CID 50850582) has the molecular formula C18H26N2 and a molecular weight of 270.42 g/mol. Its IUPAC name is N-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methyl]butan-1-amine.

Molecular Properties

Compound NameN-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methyl]butan-1-amine
PubChem CID50850582
Molecular FormulaC18H26N2
Molecular Weight270.42 g/mol
Exact Mass270.21
IUPAC NameN-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methyl]butan-1-amine
SMILESCCCCNCc1cc(C)n(-c2ccc(C)cc2)c1C
InChIInChI=1S/C18H26N2/c1-5-6-11-19-13-17-12-15(3)20(16(17)4)18-9-7-14(2)8-10-18/h7-10,12,19H,5-6,11,13H2,1-4H3
InChIKeyCCKGASSSRNCRLJ-UHFFFAOYSA-N
XLogP4.29
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.42
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methyl]butan-1-amine?
The IUPAC name of N-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methyl]butan-1-amine (CID 50850582) is N-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methyl]butan-1-amine.
What is the SMILES notation for N-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methyl]butan-1-amine?
The canonical SMILES for N-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methyl]butan-1-amine is CCCCNCc1cc(C)n(-c2ccc(C)cc2)c1C.
What is the InChIKey of N-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methyl]butan-1-amine?
The InChIKey is CCKGASSSRNCRLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2/c1-5-6-11-19-13-17-12-15(3)20(16(17)4)18-9-7-14(2)8-10-18/h7-10,12,19H,5-6,11,13H2,1-4H3.
What are the key properties of N-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methyl]butan-1-amine?
N-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methyl]butan-1-amine has a molecular weight of 270.42 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methyl]butan-1-amine is sourced from PubChem (CID 50850582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).