1-butoxy-3-(3-imidazol-1-ylpropylamino)propan-2-ol

C13H25N3O2 — CID 164886000

IUPAC1-butoxy-3-(3-imidazol-1-ylpropylamino)propan-2-ol
SMILESCCCCOCC(O)CNCCCn1ccnc1
InChIInChI=1S/C13H25N3O2/c1-2-3-9-18-11-13(17)10-14-5-4-7-16-8-6-15-12-16/h6,8,12-14,17H,2-5,7,9-11H2,1H3
InChIKeyIVNNIFKFDPHCBK-UHFFFAOYSA-N
MW255.36 g/mol
LogP1.04
Rot. Bonds11

About 1-butoxy-3-(3-imidazol-1-ylpropylamino)propan-2-ol

1-butoxy-3-(3-imidazol-1-ylpropylamino)propan-2-ol (PubChem CID 164886000) has the molecular formula C13H25N3O2 and a molecular weight of 255.36 g/mol. Its IUPAC name is 1-butoxy-3-(3-imidazol-1-ylpropylamino)propan-2-ol.

Molecular Properties

Compound Name1-butoxy-3-(3-imidazol-1-ylpropylamino)propan-2-ol
PubChem CID164886000
Molecular FormulaC13H25N3O2
Molecular Weight255.36 g/mol
Exact Mass255.19
IUPAC Name1-butoxy-3-(3-imidazol-1-ylpropylamino)propan-2-ol
SMILESCCCCOCC(O)CNCCCn1ccnc1
InChIInChI=1S/C13H25N3O2/c1-2-3-9-18-11-13(17)10-14-5-4-7-16-8-6-15-12-16/h6,8,12-14,17H,2-5,7,9-11H2,1H3
InChIKeyIVNNIFKFDPHCBK-UHFFFAOYSA-N
XLogP1.04
TPSA59.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-Cyclohexyloxy-3-(2-methyl-imidazol-1-yl)-propan-2-ol
CID 655313
1-(2-OH-3-Etopr)-2-NO2 imidazole
CID 106665
2-Aminomisonidazole
CID 127524
1-amino-3-(1H-imidazol-1-yl)propan-2-ol
CID 14374007
1-(Ethylamino)-3-(2-nitro-1H-imidazol-1-yl)propan-2-ol
CID 432425
2-{[(Imidazol-1-ylmethyl)-amino]-methyl}-pyrrolidine-3,4-diol
CID 44462193
(2R,3R,4S)-2-((((1H-Imidazol-1-yl)methyl)amino)methyl)pyrrolidine-3,4-diol
CID 45093274
(4-(1-methyl-1H-imidazol-2-yl)morpholin-2-yl)methanol
CID 81219518
2-Hydroxyaminomisonidazole
CID 127590
6-({4-[(1-methyl-1H-imidazol-2-yl)methyl]-1-piperazinyl}methyl)-1,4-oxazepan-6-ol dihydrochloride
CID 70735031
3-(3-Methylimidazol-3-ium-1-yl)propane-1,2-diol
CID 24851222
3-(2-Hydroxyl-ethyl)-1-(3-amino-propyl) imidazolium bromide
CID 129868896

Frequently Asked Questions

What is the IUPAC name of 1-butoxy-3-(3-imidazol-1-ylpropylamino)propan-2-ol?
The IUPAC name of 1-butoxy-3-(3-imidazol-1-ylpropylamino)propan-2-ol (CID 164886000) is 1-butoxy-3-(3-imidazol-1-ylpropylamino)propan-2-ol.
What is the SMILES notation for 1-butoxy-3-(3-imidazol-1-ylpropylamino)propan-2-ol?
The canonical SMILES for 1-butoxy-3-(3-imidazol-1-ylpropylamino)propan-2-ol is CCCCOCC(O)CNCCCn1ccnc1.
What is the InChIKey of 1-butoxy-3-(3-imidazol-1-ylpropylamino)propan-2-ol?
The InChIKey is IVNNIFKFDPHCBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O2/c1-2-3-9-18-11-13(17)10-14-5-4-7-16-8-6-15-12-16/h6,8,12-14,17H,2-5,7,9-11H2,1H3.
What are the key properties of 1-butoxy-3-(3-imidazol-1-ylpropylamino)propan-2-ol?
1-butoxy-3-(3-imidazol-1-ylpropylamino)propan-2-ol has a molecular weight of 255.36 g/mol, XLogP of 1.04, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-3-(3-imidazol-1-ylpropylamino)propan-2-ol is sourced from PubChem (CID 164886000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).