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

C18H23Cl2N3O2 — CID 15585626

IUPAC1-(tert-butylamino)-3-[2,4-dichloro-6-(1-imidazol-1-ylethenyl)phenoxy]propan-2-ol
SMILESC=C(c1cc(Cl)cc(Cl)c1OCC(O)CNC(C)(C)C)n1ccnc1
InChIInChI=1S/C18H23Cl2N3O2/c1-12(23-6-5-21-11-23)15-7-13(19)8-16(20)17(15)25-10-14(24)9-22-18(2,3)4/h5-8,11,14,22,24H,1,9-10H2,2-4H3
InChIKeyICCKDLSKTSZQCC-UHFFFAOYSA-N
MW384.31 g/mol
LogP3.84
Rot. Bonds7

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

1-(tert-butylamino)-3-[2,4-dichloro-6-(1-imidazol-1-ylethenyl)phenoxy]propan-2-ol (PubChem CID 15585626) has the molecular formula C18H23Cl2N3O2 and a molecular weight of 384.31 g/mol. Its IUPAC name is 1-(tert-butylamino)-3-[2,4-dichloro-6-(1-imidazol-1-ylethenyl)phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-(tert-butylamino)-3-[2,4-dichloro-6-(1-imidazol-1-ylethenyl)phenoxy]propan-2-ol
PubChem CID15585626
Molecular FormulaC18H23Cl2N3O2
Molecular Weight384.31 g/mol
Exact Mass383.12
IUPAC Name1-(tert-butylamino)-3-[2,4-dichloro-6-(1-imidazol-1-ylethenyl)phenoxy]propan-2-ol
SMILESC=C(c1cc(Cl)cc(Cl)c1OCC(O)CNC(C)(C)C)n1ccnc1
InChIInChI=1S/C18H23Cl2N3O2/c1-12(23-6-5-21-11-23)15-7-13(19)8-16(20)17(15)25-10-14(24)9-22-18(2,3)4/h5-8,11,14,22,24H,1,9-10H2,2-4H3
InChIKeyICCKDLSKTSZQCC-UHFFFAOYSA-N
XLogP3.84
TPSA59.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.31
LogP ≤ 53.84
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-[2,4-dichloro-6-(1-imidazol-1-ylethenyl)phenoxy]propan-2-ol?
The IUPAC name of 1-(tert-butylamino)-3-[2,4-dichloro-6-(1-imidazol-1-ylethenyl)phenoxy]propan-2-ol (CID 15585626) is 1-(tert-butylamino)-3-[2,4-dichloro-6-(1-imidazol-1-ylethenyl)phenoxy]propan-2-ol.
What is the SMILES notation for 1-(tert-butylamino)-3-[2,4-dichloro-6-(1-imidazol-1-ylethenyl)phenoxy]propan-2-ol?
The canonical SMILES for 1-(tert-butylamino)-3-[2,4-dichloro-6-(1-imidazol-1-ylethenyl)phenoxy]propan-2-ol is C=C(c1cc(Cl)cc(Cl)c1OCC(O)CNC(C)(C)C)n1ccnc1.
What is the InChIKey of 1-(tert-butylamino)-3-[2,4-dichloro-6-(1-imidazol-1-ylethenyl)phenoxy]propan-2-ol?
The InChIKey is ICCKDLSKTSZQCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23Cl2N3O2/c1-12(23-6-5-21-11-23)15-7-13(19)8-16(20)17(15)25-10-14(24)9-22-18(2,3)4/h5-8,11,14,22,24H,1,9-10H2,2-4H3.
What are the key properties of 1-(tert-butylamino)-3-[2,4-dichloro-6-(1-imidazol-1-ylethenyl)phenoxy]propan-2-ol?
1-(tert-butylamino)-3-[2,4-dichloro-6-(1-imidazol-1-ylethenyl)phenoxy]propan-2-ol has a molecular weight of 384.31 g/mol, XLogP of 3.84, 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-[2,4-dichloro-6-(1-imidazol-1-ylethenyl)phenoxy]propan-2-ol is sourced from PubChem (CID 15585626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).