N-[[3-(4-methoxybutyl)-2-methylimidazol-4-yl]methyl]-2-methylpropan-1-amine

C14H27N3O — CID 104649983

IUPACN-[[3-(4-methoxybutyl)-2-methylimidazol-4-yl]methyl]-2-methylpropan-1-amine
SMILESCOCCCCn1c(CNCC(C)C)cnc1C
InChIInChI=1S/C14H27N3O/c1-12(2)9-15-10-14-11-16-13(3)17(14)7-5-6-8-18-4/h11-12,15H,5-10H2,1-4H3
InChIKeyVMDLKHCHLSCNGG-UHFFFAOYSA-N
MW253.39 g/mol
LogP2.36
Rot. Bonds9

About N-[[3-(4-methoxybutyl)-2-methylimidazol-4-yl]methyl]-2-methylpropan-1-amine

N-[[3-(4-methoxybutyl)-2-methylimidazol-4-yl]methyl]-2-methylpropan-1-amine (PubChem CID 104649983) has the molecular formula C14H27N3O and a molecular weight of 253.39 g/mol. Its IUPAC name is N-[[3-(4-methoxybutyl)-2-methylimidazol-4-yl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[3-(4-methoxybutyl)-2-methylimidazol-4-yl]methyl]-2-methylpropan-1-amine
PubChem CID104649983
Molecular FormulaC14H27N3O
Molecular Weight253.39 g/mol
Exact Mass253.22
IUPAC NameN-[[3-(4-methoxybutyl)-2-methylimidazol-4-yl]methyl]-2-methylpropan-1-amine
SMILESCOCCCCn1c(CNCC(C)C)cnc1C
InChIInChI=1S/C14H27N3O/c1-12(2)9-15-10-14-11-16-13(3)17(14)7-5-6-8-18-4/h11-12,15H,5-10H2,1-4H3
InChIKeyVMDLKHCHLSCNGG-UHFFFAOYSA-N
XLogP2.36
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(4-methoxybutyl)-2-methylimidazol-4-yl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[3-(4-methoxybutyl)-2-methylimidazol-4-yl]methyl]-2-methylpropan-1-amine (CID 104649983) is N-[[3-(4-methoxybutyl)-2-methylimidazol-4-yl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[3-(4-methoxybutyl)-2-methylimidazol-4-yl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[3-(4-methoxybutyl)-2-methylimidazol-4-yl]methyl]-2-methylpropan-1-amine is COCCCCn1c(CNCC(C)C)cnc1C.
What is the InChIKey of N-[[3-(4-methoxybutyl)-2-methylimidazol-4-yl]methyl]-2-methylpropan-1-amine?
The InChIKey is VMDLKHCHLSCNGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O/c1-12(2)9-15-10-14-11-16-13(3)17(14)7-5-6-8-18-4/h11-12,15H,5-10H2,1-4H3.
What are the key properties of N-[[3-(4-methoxybutyl)-2-methylimidazol-4-yl]methyl]-2-methylpropan-1-amine?
N-[[3-(4-methoxybutyl)-2-methylimidazol-4-yl]methyl]-2-methylpropan-1-amine has a molecular weight of 253.39 g/mol, XLogP of 2.36, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(4-methoxybutyl)-2-methylimidazol-4-yl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 104649983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).