1-(tert-butylamino)-3-[2-(1-imidazol-1-ylethenyl)-4,6-dimethylphenoxy]propan-2-ol

C20H29N3O2 — CID 3069780

IUPAC1-(tert-butylamino)-3-[2-(1-imidazol-1-ylethenyl)-4,6-dimethylphenoxy]propan-2-ol
SMILESC=C(c1cc(C)cc(C)c1OCC(O)CNC(C)(C)C)n1ccnc1
InChIInChI=1S/C20H29N3O2/c1-14-9-15(2)19(25-12-17(24)11-22-20(4,5)6)18(10-14)16(3)23-8-7-21-13-23/h7-10,13,17,22,24H,3,11-12H2,1-2,4-6H3
InChIKeySOHQLNWCVGOCAY-UHFFFAOYSA-N
MW343.47 g/mol
LogP3.15
Rot. Bonds7

About 1-(tert-butylamino)-3-[2-(1-imidazol-1-ylethenyl)-4,6-dimethylphenoxy]propan-2-ol

1-(tert-butylamino)-3-[2-(1-imidazol-1-ylethenyl)-4,6-dimethylphenoxy]propan-2-ol (PubChem CID 3069780) has the molecular formula C20H29N3O2 and a molecular weight of 343.47 g/mol. Its IUPAC name is 1-(tert-butylamino)-3-[2-(1-imidazol-1-ylethenyl)-4,6-dimethylphenoxy]propan-2-ol.

Molecular Properties

Compound Name1-(tert-butylamino)-3-[2-(1-imidazol-1-ylethenyl)-4,6-dimethylphenoxy]propan-2-ol
PubChem CID3069780
Molecular FormulaC20H29N3O2
Molecular Weight343.47 g/mol
Exact Mass343.23
IUPAC Name1-(tert-butylamino)-3-[2-(1-imidazol-1-ylethenyl)-4,6-dimethylphenoxy]propan-2-ol
SMILESC=C(c1cc(C)cc(C)c1OCC(O)CNC(C)(C)C)n1ccnc1
InChIInChI=1S/C20H29N3O2/c1-14-9-15(2)19(25-12-17(24)11-22-20(4,5)6)18(10-14)16(3)23-8-7-21-13-23/h7-10,13,17,22,24H,3,11-12H2,1-2,4-6H3
InChIKeySOHQLNWCVGOCAY-UHFFFAOYSA-N
XLogP3.15
TPSA59.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(tert-butylamino)-3-[2-(1-imidazol-1-ylethenyl)-4,6-dimethylphenoxy]propan-2-ol?
The IUPAC name of 1-(tert-butylamino)-3-[2-(1-imidazol-1-ylethenyl)-4,6-dimethylphenoxy]propan-2-ol (CID 3069780) is 1-(tert-butylamino)-3-[2-(1-imidazol-1-ylethenyl)-4,6-dimethylphenoxy]propan-2-ol.
What is the SMILES notation for 1-(tert-butylamino)-3-[2-(1-imidazol-1-ylethenyl)-4,6-dimethylphenoxy]propan-2-ol?
The canonical SMILES for 1-(tert-butylamino)-3-[2-(1-imidazol-1-ylethenyl)-4,6-dimethylphenoxy]propan-2-ol is C=C(c1cc(C)cc(C)c1OCC(O)CNC(C)(C)C)n1ccnc1.
What is the InChIKey of 1-(tert-butylamino)-3-[2-(1-imidazol-1-ylethenyl)-4,6-dimethylphenoxy]propan-2-ol?
The InChIKey is SOHQLNWCVGOCAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O2/c1-14-9-15(2)19(25-12-17(24)11-22-20(4,5)6)18(10-14)16(3)23-8-7-21-13-23/h7-10,13,17,22,24H,3,11-12H2,1-2,4-6H3.
What are the key properties of 1-(tert-butylamino)-3-[2-(1-imidazol-1-ylethenyl)-4,6-dimethylphenoxy]propan-2-ol?
1-(tert-butylamino)-3-[2-(1-imidazol-1-ylethenyl)-4,6-dimethylphenoxy]propan-2-ol has a molecular weight of 343.47 g/mol, XLogP of 3.15, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(tert-butylamino)-3-[2-(1-imidazol-1-ylethenyl)-4,6-dimethylphenoxy]propan-2-ol is sourced from PubChem (CID 3069780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).