(2S)-3-(1-benzylimidazol-4-yl)-2-(2-methylpropylamino)propan-1-ol

C17H25N3O — CID 102056381

IUPAC(2S)-3-(1-benzylimidazol-4-yl)-2-(2-methylpropylamino)propan-1-ol
SMILESCC(C)CN[C@H](CO)Cc1cn(Cc2ccccc2)cn1
InChIInChI=1S/C17H25N3O/c1-14(2)9-18-17(12-21)8-16-11-20(13-19-16)10-15-6-4-3-5-7-15/h3-7,11,13-14,17-18,21H,8-10,12H2,1-2H3/t17-/m0/s1
InChIKeyJUXOLLNAJXWIJM-KRWDZBQOSA-N
MW287.41 g/mol
LogP2.08
Rot. Bonds8

About (2S)-3-(1-benzylimidazol-4-yl)-2-(2-methylpropylamino)propan-1-ol

(2S)-3-(1-benzylimidazol-4-yl)-2-(2-methylpropylamino)propan-1-ol (PubChem CID 102056381) has the molecular formula C17H25N3O and a molecular weight of 287.41 g/mol. Its IUPAC name is (2S)-3-(1-benzylimidazol-4-yl)-2-(2-methylpropylamino)propan-1-ol.

Molecular Properties

Compound Name(2S)-3-(1-benzylimidazol-4-yl)-2-(2-methylpropylamino)propan-1-ol
PubChem CID102056381
Molecular FormulaC17H25N3O
Molecular Weight287.41 g/mol
Exact Mass287.20
IUPAC Name(2S)-3-(1-benzylimidazol-4-yl)-2-(2-methylpropylamino)propan-1-ol
SMILESCC(C)CN[C@H](CO)Cc1cn(Cc2ccccc2)cn1
InChIInChI=1S/C17H25N3O/c1-14(2)9-18-17(12-21)8-16-11-20(13-19-16)10-15-6-4-3-5-7-15/h3-7,11,13-14,17-18,21H,8-10,12H2,1-2H3/t17-/m0/s1
InChIKeyJUXOLLNAJXWIJM-KRWDZBQOSA-N
XLogP2.08
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1-benzylimidazol-4-yl)-2-(2-methylpropylamino)propan-1-ol?
The IUPAC name of (2S)-3-(1-benzylimidazol-4-yl)-2-(2-methylpropylamino)propan-1-ol (CID 102056381) is (2S)-3-(1-benzylimidazol-4-yl)-2-(2-methylpropylamino)propan-1-ol.
What is the SMILES notation for (2S)-3-(1-benzylimidazol-4-yl)-2-(2-methylpropylamino)propan-1-ol?
The canonical SMILES for (2S)-3-(1-benzylimidazol-4-yl)-2-(2-methylpropylamino)propan-1-ol is CC(C)CN[C@H](CO)Cc1cn(Cc2ccccc2)cn1.
What is the InChIKey of (2S)-3-(1-benzylimidazol-4-yl)-2-(2-methylpropylamino)propan-1-ol?
The InChIKey is JUXOLLNAJXWIJM-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H25N3O/c1-14(2)9-18-17(12-21)8-16-11-20(13-19-16)10-15-6-4-3-5-7-15/h3-7,11,13-14,17-18,21H,8-10,12H2,1-2H3/t17-/m0/s1.
What are the key properties of (2S)-3-(1-benzylimidazol-4-yl)-2-(2-methylpropylamino)propan-1-ol?
(2S)-3-(1-benzylimidazol-4-yl)-2-(2-methylpropylamino)propan-1-ol has a molecular weight of 287.41 g/mol, XLogP of 2.08, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(1-benzylimidazol-4-yl)-2-(2-methylpropylamino)propan-1-ol is sourced from PubChem (CID 102056381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).