N-[(1-ethylimidazol-2-yl)methyl]-4-imidazol-1-ylbutan-1-amine

C13H21N5 — CID 62351544

IUPACN-[(1-ethylimidazol-2-yl)methyl]-4-imidazol-1-ylbutan-1-amine
SMILESCCn1ccnc1CNCCCCn1ccnc1
InChIInChI=1S/C13H21N5/c1-2-18-10-7-16-13(18)11-14-5-3-4-8-17-9-6-15-12-17/h6-7,9-10,12,14H,2-5,8,11H2,1H3
InChIKeyNVQNDVAEVHIROH-UHFFFAOYSA-N
MW247.35 g/mol
LogP1.67
Rot. Bonds8

About N-[(1-ethylimidazol-2-yl)methyl]-4-imidazol-1-ylbutan-1-amine

N-[(1-ethylimidazol-2-yl)methyl]-4-imidazol-1-ylbutan-1-amine (PubChem CID 62351544) has the molecular formula C13H21N5 and a molecular weight of 247.35 g/mol. Its IUPAC name is N-[(1-ethylimidazol-2-yl)methyl]-4-imidazol-1-ylbutan-1-amine.

Molecular Properties

Compound NameN-[(1-ethylimidazol-2-yl)methyl]-4-imidazol-1-ylbutan-1-amine
PubChem CID62351544
Molecular FormulaC13H21N5
Molecular Weight247.35 g/mol
Exact Mass247.18
IUPAC NameN-[(1-ethylimidazol-2-yl)methyl]-4-imidazol-1-ylbutan-1-amine
SMILESCCn1ccnc1CNCCCCn1ccnc1
InChIInChI=1S/C13H21N5/c1-2-18-10-7-16-13(18)11-14-5-3-4-8-17-9-6-15-12-17/h6-7,9-10,12,14H,2-5,8,11H2,1H3
InChIKeyNVQNDVAEVHIROH-UHFFFAOYSA-N
XLogP1.67
TPSA47.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.35
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[1-(2-imidazol-1-ylethyl)imidazol-2-yl]methyl]propan-1-amine
CID 62223213
2-imidazol-1-yl-N-[(1-propylimidazol-2-yl)methyl]ethanamine
CID 62956678
N-[(1-ethylimidazol-2-yl)methyl]propan-1-amine
CID 46784352
4-imidazol-1-yl-N-[(1-propylpyrrol-2-yl)methyl]butan-1-amine
CID 66443821
3-ethoxy-N-[(1-ethylimidazol-2-yl)methyl]propan-1-amine
CID 46784365
N-[(1-ethylimidazol-2-yl)methyl]-3-methylsulfonylpropan-1-amine
CID 62350841
3-imidazol-1-yl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]propan-1-amine
CID 62119548
N-[(1-ethylpyrrol-2-yl)methyl]-2-imidazol-1-ylethanamine
CID 66413353
N-[[1-(2-imidazol-1-ylethyl)imidazol-2-yl]methyl]propan-2-amine
CID 62221278
5,5,5-trifluoro-N-[(1-propylimidazol-2-yl)methyl]pentan-1-amine
CID 113327188
N-[(1-decylimidazol-2-yl)methyl]propan-1-amine
CID 63409141
N-[(1-hexylimidazol-2-yl)methyl]propan-1-amine
CID 62221809

Frequently Asked Questions

What is the IUPAC name of N-[(1-ethylimidazol-2-yl)methyl]-4-imidazol-1-ylbutan-1-amine?
The IUPAC name of N-[(1-ethylimidazol-2-yl)methyl]-4-imidazol-1-ylbutan-1-amine (CID 62351544) is N-[(1-ethylimidazol-2-yl)methyl]-4-imidazol-1-ylbutan-1-amine.
What is the SMILES notation for N-[(1-ethylimidazol-2-yl)methyl]-4-imidazol-1-ylbutan-1-amine?
The canonical SMILES for N-[(1-ethylimidazol-2-yl)methyl]-4-imidazol-1-ylbutan-1-amine is CCn1ccnc1CNCCCCn1ccnc1.
What is the InChIKey of N-[(1-ethylimidazol-2-yl)methyl]-4-imidazol-1-ylbutan-1-amine?
The InChIKey is NVQNDVAEVHIROH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5/c1-2-18-10-7-16-13(18)11-14-5-3-4-8-17-9-6-15-12-17/h6-7,9-10,12,14H,2-5,8,11H2,1H3.
What are the key properties of N-[(1-ethylimidazol-2-yl)methyl]-4-imidazol-1-ylbutan-1-amine?
N-[(1-ethylimidazol-2-yl)methyl]-4-imidazol-1-ylbutan-1-amine has a molecular weight of 247.35 g/mol, XLogP of 1.67, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethylimidazol-2-yl)methyl]-4-imidazol-1-ylbutan-1-amine is sourced from PubChem (CID 62351544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).