1-[2-chloro-6-(1-imidazol-1-ylethenyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol

C17H22ClN3O2 — CID 15585627

IUPAC1-[2-chloro-6-(1-imidazol-1-ylethenyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol
SMILESC=C(c1cccc(Cl)c1OCC(O)CNC(C)C)n1ccnc1
InChIInChI=1S/C17H22ClN3O2/c1-12(2)20-9-14(22)10-23-17-15(5-4-6-16(17)18)13(3)21-8-7-19-11-21/h4-8,11-12,14,20,22H,3,9-10H2,1-2H3
InChIKeyLOSCYEZRALCXJE-UHFFFAOYSA-N
MW335.84 g/mol
LogP2.79
Rot. Bonds8

About 1-[2-chloro-6-(1-imidazol-1-ylethenyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol

1-[2-chloro-6-(1-imidazol-1-ylethenyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol (PubChem CID 15585627) has the molecular formula C17H22ClN3O2 and a molecular weight of 335.84 g/mol. Its IUPAC name is 1-[2-chloro-6-(1-imidazol-1-ylethenyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol.

Molecular Properties

Compound Name1-[2-chloro-6-(1-imidazol-1-ylethenyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol
PubChem CID15585627
Molecular FormulaC17H22ClN3O2
Molecular Weight335.84 g/mol
Exact Mass335.14
IUPAC Name1-[2-chloro-6-(1-imidazol-1-ylethenyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol
SMILESC=C(c1cccc(Cl)c1OCC(O)CNC(C)C)n1ccnc1
InChIInChI=1S/C17H22ClN3O2/c1-12(2)20-9-14(22)10-23-17-15(5-4-6-16(17)18)13(3)21-8-7-19-11-21/h4-8,11-12,14,20,22H,3,9-10H2,1-2H3
InChIKeyLOSCYEZRALCXJE-UHFFFAOYSA-N
XLogP2.79
TPSA59.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.84
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Croconazole
CID 2880
2-Propanol, 3-(dimethylamino)-1-(6-(1-(1H-imidazol-1-yl)vinyl)phenoxy)-
CID 3069781
2-Propanol, 3-(isopropylamino)-1-(6-(1-(4-methyl-1H-imidazol-1-yl)vinyl)phenoxy)-
CID 3069765
2-Propanol, 3-(tert-butylamino)-1-(2-chloro-4,5-dimethyl-6-(1-(1H-imidazol-1-yl)vinyl)phenoxy)-
CID 3069778
2-Propanol, 1-(2,5-dimethyl-6-(1-(1H-imidazol-1-yl)vinyl)phenoxy)-3-(isopropylamino)-
CID 3069779
2-Propanol, 3-(tert-butylamino)-1-(2,4-dimethyl-6-(1-(1H-imidazol-1-yl)vinyl)phenoxy)-
CID 3069780
2-Propanol, 1-(2,5-dichloro-6-(1-(1H-imidazol-1-yl)vinyl)phenoxy)-3-(isobutylamino)-
CID 3069763
1-(4-Imidazol-1-yl-benzylamino)-3-o-tolyloxy-propan-2-ol
CID 14739892
1-[2,4-Dichloro-6-(1-imidazol-1-ylethenyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 15585625
1-[2-[1-(2-Methylimidazol-1-yl)ethenyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 15917635
1-[2-(1-Imidazol-1-ylethenyl)phenoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 15917643
1-[2-(1-Imidazol-1-ylethenyl)-6-methoxyphenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 20471573

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-6-(1-imidazol-1-ylethenyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol?
The IUPAC name of 1-[2-chloro-6-(1-imidazol-1-ylethenyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol (CID 15585627) is 1-[2-chloro-6-(1-imidazol-1-ylethenyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol.
What is the SMILES notation for 1-[2-chloro-6-(1-imidazol-1-ylethenyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol?
The canonical SMILES for 1-[2-chloro-6-(1-imidazol-1-ylethenyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol is C=C(c1cccc(Cl)c1OCC(O)CNC(C)C)n1ccnc1.
What is the InChIKey of 1-[2-chloro-6-(1-imidazol-1-ylethenyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol?
The InChIKey is LOSCYEZRALCXJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN3O2/c1-12(2)20-9-14(22)10-23-17-15(5-4-6-16(17)18)13(3)21-8-7-19-11-21/h4-8,11-12,14,20,22H,3,9-10H2,1-2H3.
What are the key properties of 1-[2-chloro-6-(1-imidazol-1-ylethenyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol?
1-[2-chloro-6-(1-imidazol-1-ylethenyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol has a molecular weight of 335.84 g/mol, XLogP of 2.79, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-6-(1-imidazol-1-ylethenyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol is sourced from PubChem (CID 15585627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).