(2R)-1-(3,5-dimethylphenoxy)-3-(3-imidazol-1-ylpropylamino)propan-2-ol

C17H25N3O2 — CID 25421946

IUPAC(2R)-1-(3,5-dimethylphenoxy)-3-(3-imidazol-1-ylpropylamino)propan-2-ol
SMILESCc1cc(C)cc(OC[C@H](O)CNCCCn2ccnc2)c1
InChIInChI=1S/C17H25N3O2/c1-14-8-15(2)10-17(9-14)22-12-16(21)11-18-4-3-6-20-7-5-19-13-20/h5,7-10,13,16,18,21H,3-4,6,11-12H2,1-2H3/t16-/m1/s1
InChIKeyRKXBWBCFXRWBEF-MRXNPFEDSA-N
MW303.41 g/mol
LogP1.92
Rot. Bonds9

About (2R)-1-(3,5-dimethylphenoxy)-3-(3-imidazol-1-ylpropylamino)propan-2-ol

(2R)-1-(3,5-dimethylphenoxy)-3-(3-imidazol-1-ylpropylamino)propan-2-ol (PubChem CID 25421946) has the molecular formula C17H25N3O2 and a molecular weight of 303.41 g/mol. Its IUPAC name is (2R)-1-(3,5-dimethylphenoxy)-3-(3-imidazol-1-ylpropylamino)propan-2-ol.

Molecular Properties

Compound Name(2R)-1-(3,5-dimethylphenoxy)-3-(3-imidazol-1-ylpropylamino)propan-2-ol
PubChem CID25421946
Molecular FormulaC17H25N3O2
Molecular Weight303.41 g/mol
Exact Mass303.19
IUPAC Name(2R)-1-(3,5-dimethylphenoxy)-3-(3-imidazol-1-ylpropylamino)propan-2-ol
SMILESCc1cc(C)cc(OC[C@H](O)CNCCCn2ccnc2)c1
InChIInChI=1S/C17H25N3O2/c1-14-8-15(2)10-17(9-14)22-12-16(21)11-18-4-3-6-20-7-5-19-13-20/h5,7-10,13,16,18,21H,3-4,6,11-12H2,1-2H3/t16-/m1/s1
InChIKeyRKXBWBCFXRWBEF-MRXNPFEDSA-N
XLogP1.92
TPSA59.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 51.92
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-(3,5-dimethylphenoxy)-3-(3-fluoropropylamino)propan-2-ol
CID 114266956
1-(4-imidazol-1-ylbutylamino)-3-(2-methoxyethoxy)propan-2-ol
CID 106989768
1-(2-imidazol-1-ylethylamino)-3-methoxypropan-2-ol
CID 63930273
1-(3,5-dimethylphenoxy)-3-(2-methoxyethylamino)propan-2-ol
CID 60633357
1-(2-imidazol-1-ylethylamino)-3-(2-methoxyphenoxy)propan-2-ol
CID 61463199
1-(1-imidazol-1-ylpropan-2-ylamino)-3-(3-methylphenoxy)propan-2-ol
CID 61479372
1-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-3-(3-imidazol-1-ylpropyl)-1-propan-2-ylurea
CID 95784042
(2R)-1-imidazol-1-yl-3-(4-methylphenoxy)propan-2-ol
CID 40549247
(2R)-1-(3,5-dimethoxyphenoxy)-3-imidazol-1-ylpropan-2-ol
CID 1090501
N-(3-imidazol-1-ylpropyl)-2-methoxypropan-1-amine
CID 102698134
N-(2,2-difluoroethyl)-3-imidazol-1-ylpropan-1-amine
CID 115406678
methyl (2S)-3-(3-imidazol-1-ylpropylamino)-2-methylpropanoate
CID 94133695

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(3,5-dimethylphenoxy)-3-(3-imidazol-1-ylpropylamino)propan-2-ol?
The IUPAC name of (2R)-1-(3,5-dimethylphenoxy)-3-(3-imidazol-1-ylpropylamino)propan-2-ol (CID 25421946) is (2R)-1-(3,5-dimethylphenoxy)-3-(3-imidazol-1-ylpropylamino)propan-2-ol.
What is the SMILES notation for (2R)-1-(3,5-dimethylphenoxy)-3-(3-imidazol-1-ylpropylamino)propan-2-ol?
The canonical SMILES for (2R)-1-(3,5-dimethylphenoxy)-3-(3-imidazol-1-ylpropylamino)propan-2-ol is Cc1cc(C)cc(OC[C@H](O)CNCCCn2ccnc2)c1.
What is the InChIKey of (2R)-1-(3,5-dimethylphenoxy)-3-(3-imidazol-1-ylpropylamino)propan-2-ol?
The InChIKey is RKXBWBCFXRWBEF-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H25N3O2/c1-14-8-15(2)10-17(9-14)22-12-16(21)11-18-4-3-6-20-7-5-19-13-20/h5,7-10,13,16,18,21H,3-4,6,11-12H2,1-2H3/t16-/m1/s1.
What are the key properties of (2R)-1-(3,5-dimethylphenoxy)-3-(3-imidazol-1-ylpropylamino)propan-2-ol?
(2R)-1-(3,5-dimethylphenoxy)-3-(3-imidazol-1-ylpropylamino)propan-2-ol has a molecular weight of 303.41 g/mol, XLogP of 1.92, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(3,5-dimethylphenoxy)-3-(3-imidazol-1-ylpropylamino)propan-2-ol is sourced from PubChem (CID 25421946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).