2-[[[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]amino]methyl]phenol

C18H19N3O — CID 95300346

IUPAC2-[[[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]amino]methyl]phenol
SMILESC[C@H](NCc1ccccc1O)c1ccc(-n2ccnc2)cc1
InChIInChI=1S/C18H19N3O/c1-14(20-12-16-4-2-3-5-18(16)22)15-6-8-17(9-7-15)21-11-10-19-13-21/h2-11,13-14,20,22H,12H2,1H3/t14-/m0/s1
InChIKeyJWIGTCDVRBZCEX-AWEZNQCLSA-N
MW293.37 g/mol
LogP3.43
Rot. Bonds5

About 2-[[[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]amino]methyl]phenol

2-[[[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]amino]methyl]phenol (PubChem CID 95300346) has the molecular formula C18H19N3O and a molecular weight of 293.37 g/mol. Its IUPAC name is 2-[[[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]amino]methyl]phenol.

Molecular Properties

Compound Name2-[[[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]amino]methyl]phenol
PubChem CID95300346
Molecular FormulaC18H19N3O
Molecular Weight293.37 g/mol
Exact Mass293.15
IUPAC Name2-[[[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]amino]methyl]phenol
SMILESC[C@H](NCc1ccccc1O)c1ccc(-n2ccnc2)cc1
InChIInChI=1S/C18H19N3O/c1-14(20-12-16-4-2-3-5-18(16)22)15-6-8-17(9-7-15)21-11-10-19-13-21/h2-11,13-14,20,22H,12H2,1H3/t14-/m0/s1
InChIKeyJWIGTCDVRBZCEX-AWEZNQCLSA-N
XLogP3.43
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

3-(2-hydroxyphenyl)-N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]propanamide
CID 27812010
1-(4-imidazol-1-ylphenyl)-N-[(2,4,5-trimethylphenyl)methyl]ethanamine
CID 55378386
1-(4-imidazol-1-ylphenyl)-N-(1,3-thiazol-5-ylmethyl)ethanamine
CID 115731986
1-(4-imidazol-1-ylphenyl)-N-[(1-methylpyrazol-3-yl)methyl]ethanamine
CID 78919895
2,2-difluoro-N-[1-(4-imidazol-1-ylphenyl)ethyl]ethanamine
CID 113303609
1-(4-imidazol-1-ylphenyl)-N-(2-methoxyethyl)ethanamine
CID 43200664
(1S)-N-[(2,5-dimethoxyphenyl)methyl]-1-(4-imidazol-1-ylphenyl)ethanamine
CID 32660252
1-[1-(4-imidazol-1-ylphenyl)ethylamino]-4-methylpentan-2-ol
CID 103779743
1,1-difluoro-3-[1-(4-imidazol-1-ylphenyl)ethylamino]propan-2-ol
CID 103787996
(1R)-1-(4-imidazol-1-ylphenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]ethanamine
CID 9113138
2-[(1-phenylethylamino)methyl]phenol
CID 3669487
N-[1-(4-imidazol-1-ylphenyl)ethyl]-2,2-dimethoxyethanamine
CID 60815706

Frequently Asked Questions

What is the IUPAC name of 2-[[[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]amino]methyl]phenol?
The IUPAC name of 2-[[[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]amino]methyl]phenol (CID 95300346) is 2-[[[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]amino]methyl]phenol.
What is the SMILES notation for 2-[[[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]amino]methyl]phenol?
The canonical SMILES for 2-[[[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]amino]methyl]phenol is C[C@H](NCc1ccccc1O)c1ccc(-n2ccnc2)cc1.
What is the InChIKey of 2-[[[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]amino]methyl]phenol?
The InChIKey is JWIGTCDVRBZCEX-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H19N3O/c1-14(20-12-16-4-2-3-5-18(16)22)15-6-8-17(9-7-15)21-11-10-19-13-21/h2-11,13-14,20,22H,12H2,1H3/t14-/m0/s1.
What are the key properties of 2-[[[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]amino]methyl]phenol?
2-[[[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]amino]methyl]phenol has a molecular weight of 293.37 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]amino]methyl]phenol is sourced from PubChem (CID 95300346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).