5-ethoxy-3-N-(4-imidazol-1-ylbutyl)benzene-1,3-diamine

C15H22N4O — CID 80739747

IUPAC5-ethoxy-3-N-(4-imidazol-1-ylbutyl)benzene-1,3-diamine
SMILESCCOc1cc(N)cc(NCCCCn2ccnc2)c1
InChIInChI=1S/C15H22N4O/c1-2-20-15-10-13(16)9-14(11-15)18-5-3-4-7-19-8-6-17-12-19/h6,8-12,18H,2-5,7,16H2,1H3
InChIKeyTXRHPRDQMRDFGS-UHFFFAOYSA-N
MW274.37 g/mol
LogP2.76
Rot. Bonds8

About 5-ethoxy-3-N-(4-imidazol-1-ylbutyl)benzene-1,3-diamine

5-ethoxy-3-N-(4-imidazol-1-ylbutyl)benzene-1,3-diamine (PubChem CID 80739747) has the molecular formula C15H22N4O and a molecular weight of 274.37 g/mol. Its IUPAC name is 5-ethoxy-3-N-(4-imidazol-1-ylbutyl)benzene-1,3-diamine.

Molecular Properties

Compound Name5-ethoxy-3-N-(4-imidazol-1-ylbutyl)benzene-1,3-diamine
PubChem CID80739747
Molecular FormulaC15H22N4O
Molecular Weight274.37 g/mol
Exact Mass274.18
IUPAC Name5-ethoxy-3-N-(4-imidazol-1-ylbutyl)benzene-1,3-diamine
SMILESCCOc1cc(N)cc(NCCCCn2ccnc2)c1
InChIInChI=1S/C15H22N4O/c1-2-20-15-10-13(16)9-14(11-15)18-5-3-4-7-19-8-6-17-12-19/h6,8-12,18H,2-5,7,16H2,1H3
InChIKeyTXRHPRDQMRDFGS-UHFFFAOYSA-N
XLogP2.76
TPSA65.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.37
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-N-butyl-5-ethoxybenzene-1,3-diamine
CID 80722072
5-ethoxy-3-N-[2-[ethyl(methyl)amino]ethyl]benzene-1,3-diamine
CID 80734963
N-(3-imidazol-1-ylpropyl)-3,4,5-trimethoxyaniline
CID 61494818
2,4-diethoxy-N-(3-imidazol-1-ylpropyl)benzamide
CID 6464359
2-cyclopropyl-6-ethoxy-4-N-(3-imidazol-1-ylpropyl)pyrimidine-4,5-diamine
CID 82456253
6-N-hexadecyl-4-N-(3-imidazol-1-ylpropyl)pyrimidine-4,5,6-triamine
CID 19142491
4-ethoxy-2-(3-imidazol-1-ylpropylsulfonyl)aniline
CID 81175287
5-fluoro-4-N-(4-imidazol-1-ylbutyl)pyrimidine-2,4-diamine
CID 80819497
5-propoxy-3-N-(2-pyrazol-1-ylethyl)benzene-1,3-diamine
CID 80734248
4-N-(4-imidazol-1-ylbutyl)-6-(trifluoromethyl)pyridine-3,4-diamine
CID 106747604
2-(5-ethoxy-1H-indazol-3-yl)-N-(3-imidazol-1-ylpropyl)-3H-benzimidazol-5-amine
CID 135820037
4-N,6-N-bis(3-imidazol-1-ylpropyl)pyrimidine-4,5,6-triamine
CID 19154189

Frequently Asked Questions

What is the IUPAC name of 5-ethoxy-3-N-(4-imidazol-1-ylbutyl)benzene-1,3-diamine?
The IUPAC name of 5-ethoxy-3-N-(4-imidazol-1-ylbutyl)benzene-1,3-diamine (CID 80739747) is 5-ethoxy-3-N-(4-imidazol-1-ylbutyl)benzene-1,3-diamine.
What is the SMILES notation for 5-ethoxy-3-N-(4-imidazol-1-ylbutyl)benzene-1,3-diamine?
The canonical SMILES for 5-ethoxy-3-N-(4-imidazol-1-ylbutyl)benzene-1,3-diamine is CCOc1cc(N)cc(NCCCCn2ccnc2)c1.
What is the InChIKey of 5-ethoxy-3-N-(4-imidazol-1-ylbutyl)benzene-1,3-diamine?
The InChIKey is TXRHPRDQMRDFGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O/c1-2-20-15-10-13(16)9-14(11-15)18-5-3-4-7-19-8-6-17-12-19/h6,8-12,18H,2-5,7,16H2,1H3.
What are the key properties of 5-ethoxy-3-N-(4-imidazol-1-ylbutyl)benzene-1,3-diamine?
5-ethoxy-3-N-(4-imidazol-1-ylbutyl)benzene-1,3-diamine has a molecular weight of 274.37 g/mol, XLogP of 2.76, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxy-3-N-(4-imidazol-1-ylbutyl)benzene-1,3-diamine is sourced from PubChem (CID 80739747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).