N-[[3-(1-ethoxy-3-methylbutan-2-yl)imidazol-4-yl]methyl]propan-1-amine

C14H27N3O — CID 114115032

IUPACN-[[3-(1-ethoxy-3-methylbutan-2-yl)imidazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cncn1C(COCC)C(C)C
InChIInChI=1S/C14H27N3O/c1-5-7-15-8-13-9-16-11-17(13)14(12(3)4)10-18-6-2/h9,11-12,14-15H,5-8,10H2,1-4H3
InChIKeyCCDASLTXGPFIFN-UHFFFAOYSA-N
MW253.39 g/mol
LogP2.62
Rot. Bonds9

About N-[[3-(1-ethoxy-3-methylbutan-2-yl)imidazol-4-yl]methyl]propan-1-amine

N-[[3-(1-ethoxy-3-methylbutan-2-yl)imidazol-4-yl]methyl]propan-1-amine (PubChem CID 114115032) has the molecular formula C14H27N3O and a molecular weight of 253.39 g/mol. Its IUPAC name is N-[[3-(1-ethoxy-3-methylbutan-2-yl)imidazol-4-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[3-(1-ethoxy-3-methylbutan-2-yl)imidazol-4-yl]methyl]propan-1-amine
PubChem CID114115032
Molecular FormulaC14H27N3O
Molecular Weight253.39 g/mol
Exact Mass253.22
IUPAC NameN-[[3-(1-ethoxy-3-methylbutan-2-yl)imidazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cncn1C(COCC)C(C)C
InChIInChI=1S/C14H27N3O/c1-5-7-15-8-13-9-16-11-17(13)14(12(3)4)10-18-6-2/h9,11-12,14-15H,5-8,10H2,1-4H3
InChIKeyCCDASLTXGPFIFN-UHFFFAOYSA-N
XLogP2.62
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 ≤ 52.62
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-(1-ethoxy-3-methylbutan-2-yl)imidazol-4-yl]methyl]propan-1-amine?
The IUPAC name of N-[[3-(1-ethoxy-3-methylbutan-2-yl)imidazol-4-yl]methyl]propan-1-amine (CID 114115032) is N-[[3-(1-ethoxy-3-methylbutan-2-yl)imidazol-4-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[3-(1-ethoxy-3-methylbutan-2-yl)imidazol-4-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[3-(1-ethoxy-3-methylbutan-2-yl)imidazol-4-yl]methyl]propan-1-amine is CCCNCc1cncn1C(COCC)C(C)C.
What is the InChIKey of N-[[3-(1-ethoxy-3-methylbutan-2-yl)imidazol-4-yl]methyl]propan-1-amine?
The InChIKey is CCDASLTXGPFIFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O/c1-5-7-15-8-13-9-16-11-17(13)14(12(3)4)10-18-6-2/h9,11-12,14-15H,5-8,10H2,1-4H3.
What are the key properties of N-[[3-(1-ethoxy-3-methylbutan-2-yl)imidazol-4-yl]methyl]propan-1-amine?
N-[[3-(1-ethoxy-3-methylbutan-2-yl)imidazol-4-yl]methyl]propan-1-amine has a molecular weight of 253.39 g/mol, XLogP of 2.62, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(1-ethoxy-3-methylbutan-2-yl)imidazol-4-yl]methyl]propan-1-amine is sourced from PubChem (CID 114115032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).