1-(4-imidazol-1-ylbutylamino)-3-(2-methoxyethoxy)propan-2-ol

C13H25N3O3 — CID 106989768

IUPAC1-(4-imidazol-1-ylbutylamino)-3-(2-methoxyethoxy)propan-2-ol
SMILESCOCCOCC(O)CNCCCCn1ccnc1
InChIInChI=1S/C13H25N3O3/c1-18-8-9-19-11-13(17)10-14-4-2-3-6-16-7-5-15-12-16/h5,7,12-14,17H,2-4,6,8-11H2,1H3
InChIKeyJEDBAZHNJVEYTI-UHFFFAOYSA-N
MW271.36 g/mol
LogP0.28
Rot. Bonds12

About 1-(4-imidazol-1-ylbutylamino)-3-(2-methoxyethoxy)propan-2-ol

1-(4-imidazol-1-ylbutylamino)-3-(2-methoxyethoxy)propan-2-ol (PubChem CID 106989768) has the molecular formula C13H25N3O3 and a molecular weight of 271.36 g/mol. Its IUPAC name is 1-(4-imidazol-1-ylbutylamino)-3-(2-methoxyethoxy)propan-2-ol.

Molecular Properties

Compound Name1-(4-imidazol-1-ylbutylamino)-3-(2-methoxyethoxy)propan-2-ol
PubChem CID106989768
Molecular FormulaC13H25N3O3
Molecular Weight271.36 g/mol
Exact Mass271.19
IUPAC Name1-(4-imidazol-1-ylbutylamino)-3-(2-methoxyethoxy)propan-2-ol
SMILESCOCCOCC(O)CNCCCCn1ccnc1
InChIInChI=1S/C13H25N3O3/c1-18-8-9-19-11-13(17)10-14-4-2-3-6-16-7-5-15-12-16/h5,7,12-14,17H,2-4,6,8-11H2,1H3
InChIKeyJEDBAZHNJVEYTI-UHFFFAOYSA-N
XLogP0.28
TPSA68.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(2-imidazol-1-ylethylamino)-3-methoxypropan-2-ol
CID 63930273
1-(2-methoxyethoxy)-3-[4-(2-methoxyethoxy)butylamino]propan-2-ol
CID 106990471
(2R)-1-(3,5-dimethylphenoxy)-3-(3-imidazol-1-ylpropylamino)propan-2-ol
CID 25421946
methyl (2S)-3-(3-imidazol-1-ylpropylamino)-2-methylpropanoate
CID 94133695
1-cyclopentyl-3-(4-imidazol-1-ylbutylamino)propan-2-ol
CID 103157604
N-(3-imidazol-1-ylpropyl)-2-methoxypropan-1-amine
CID 102698134
1-(2-imidazol-1-ylethylamino)-3-(2-methoxyphenoxy)propan-2-ol
CID 61463199
1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]imidazole
CID 66705550
(2R)-N-(3-imidazol-1-ylpropyl)-1-methoxypropan-2-amine
CID 94210912
1-ethoxy-3-(4-methoxybutylamino)propan-2-ol
CID 63933667
N-(2,2-difluoroethyl)-3-imidazol-1-ylpropan-1-amine
CID 115406678
1-(2-methoxyethoxy)-3-(3-phenoxypropylamino)propan-2-ol
CID 106989841

Frequently Asked Questions

What is the IUPAC name of 1-(4-imidazol-1-ylbutylamino)-3-(2-methoxyethoxy)propan-2-ol?
The IUPAC name of 1-(4-imidazol-1-ylbutylamino)-3-(2-methoxyethoxy)propan-2-ol (CID 106989768) is 1-(4-imidazol-1-ylbutylamino)-3-(2-methoxyethoxy)propan-2-ol.
What is the SMILES notation for 1-(4-imidazol-1-ylbutylamino)-3-(2-methoxyethoxy)propan-2-ol?
The canonical SMILES for 1-(4-imidazol-1-ylbutylamino)-3-(2-methoxyethoxy)propan-2-ol is COCCOCC(O)CNCCCCn1ccnc1.
What is the InChIKey of 1-(4-imidazol-1-ylbutylamino)-3-(2-methoxyethoxy)propan-2-ol?
The InChIKey is JEDBAZHNJVEYTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O3/c1-18-8-9-19-11-13(17)10-14-4-2-3-6-16-7-5-15-12-16/h5,7,12-14,17H,2-4,6,8-11H2,1H3.
What are the key properties of 1-(4-imidazol-1-ylbutylamino)-3-(2-methoxyethoxy)propan-2-ol?
1-(4-imidazol-1-ylbutylamino)-3-(2-methoxyethoxy)propan-2-ol has a molecular weight of 271.36 g/mol, XLogP of 0.28, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-imidazol-1-ylbutylamino)-3-(2-methoxyethoxy)propan-2-ol is sourced from PubChem (CID 106989768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).