N-[2-(4-butylphenoxy)ethyl]-3-imidazol-1-ylpropan-1-amine

C18H27N3O — CID 18349593

IUPACN-[2-(4-butylphenoxy)ethyl]-3-imidazol-1-ylpropan-1-amine
SMILESCCCCc1ccc(OCCNCCCn2ccnc2)cc1
InChIInChI=1S/C18H27N3O/c1-2-3-5-17-6-8-18(9-7-17)22-15-12-19-10-4-13-21-14-11-20-16-21/h6-9,11,14,16,19H,2-5,10,12-13,15H2,1H3
InChIKeyATWNHUKVNBEAIE-UHFFFAOYSA-N
MW301.43 g/mol
LogP3.28
Rot. Bonds11

About N-[2-(4-butylphenoxy)ethyl]-3-imidazol-1-ylpropan-1-amine

N-[2-(4-butylphenoxy)ethyl]-3-imidazol-1-ylpropan-1-amine (PubChem CID 18349593) has the molecular formula C18H27N3O and a molecular weight of 301.43 g/mol. Its IUPAC name is N-[2-(4-butylphenoxy)ethyl]-3-imidazol-1-ylpropan-1-amine.

Molecular Properties

Compound NameN-[2-(4-butylphenoxy)ethyl]-3-imidazol-1-ylpropan-1-amine
PubChem CID18349593
Molecular FormulaC18H27N3O
Molecular Weight301.43 g/mol
Exact Mass301.22
IUPAC NameN-[2-(4-butylphenoxy)ethyl]-3-imidazol-1-ylpropan-1-amine
SMILESCCCCc1ccc(OCCNCCCn2ccnc2)cc1
InChIInChI=1S/C18H27N3O/c1-2-3-5-17-6-8-18(9-7-17)22-15-12-19-10-4-13-21-14-11-20-16-21/h6-9,11,14,16,19H,2-5,10,12-13,15H2,1H3
InChIKeyATWNHUKVNBEAIE-UHFFFAOYSA-N
XLogP3.28
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 53.28
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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Related Compounds

bis(N-[2-(4-chlorophenoxy)ethyl]-5-imidazol-1-ylpentan-1-amine);hydrate;tetrahydrochloride
CID 173280314
2-[4-(3-imidazol-1-ylpropoxy)phenyl]ethanol
CID 104601036
3-imidazol-1-yl-N-[(3-pentoxyphenyl)methyl]propan-1-amine
CID 54848865
5-[2-(3-imidazol-1-ylpropylamino)ethyl]-2-propoxyaniline
CID 82257655
1-[2-(4-ethylphenoxy)ethyl]imidazole
CID 867238
N-[2-(4-butylphenoxy)ethyl]-2-ethoxyethanamine
CID 115493382
N-[2-(4-propylphenoxy)ethyl]pentan-1-amine
CID 63515764
N-[2-(4-butylphenoxy)ethyl]-4-ethoxybutan-1-amine
CID 115493389
N'-(3-imidazol-1-ylpropyl)-N-propylethane-1,2-diamine
CID 53216159
2-imidazol-1-yl-N-[2-(4-nitrophenoxy)ethyl]ethanamine
CID 61462949
ethane;1-[2-(4-ethylphenoxy)ethyl]imidazole;propane
CID 164877712
2-[4-(2-imidazol-1-ylethoxy)phenyl]ethanamine
CID 43253780

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-butylphenoxy)ethyl]-3-imidazol-1-ylpropan-1-amine?
The IUPAC name of N-[2-(4-butylphenoxy)ethyl]-3-imidazol-1-ylpropan-1-amine (CID 18349593) is N-[2-(4-butylphenoxy)ethyl]-3-imidazol-1-ylpropan-1-amine.
What is the SMILES notation for N-[2-(4-butylphenoxy)ethyl]-3-imidazol-1-ylpropan-1-amine?
The canonical SMILES for N-[2-(4-butylphenoxy)ethyl]-3-imidazol-1-ylpropan-1-amine is CCCCc1ccc(OCCNCCCn2ccnc2)cc1.
What is the InChIKey of N-[2-(4-butylphenoxy)ethyl]-3-imidazol-1-ylpropan-1-amine?
The InChIKey is ATWNHUKVNBEAIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O/c1-2-3-5-17-6-8-18(9-7-17)22-15-12-19-10-4-13-21-14-11-20-16-21/h6-9,11,14,16,19H,2-5,10,12-13,15H2,1H3.
What are the key properties of N-[2-(4-butylphenoxy)ethyl]-3-imidazol-1-ylpropan-1-amine?
N-[2-(4-butylphenoxy)ethyl]-3-imidazol-1-ylpropan-1-amine has a molecular weight of 301.43 g/mol, XLogP of 3.28, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-butylphenoxy)ethyl]-3-imidazol-1-ylpropan-1-amine is sourced from PubChem (CID 18349593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).