4-[(1-imidazol-1-ylpropan-2-ylamino)methyl]benzene-1,3-diol

C13H17N3O2 — CID 43749681

IUPAC4-[(1-imidazol-1-ylpropan-2-ylamino)methyl]benzene-1,3-diol
SMILESCC(Cn1ccnc1)NCc1ccc(O)cc1O
InChIInChI=1S/C13H17N3O2/c1-10(8-16-5-4-14-9-16)15-7-11-2-3-12(17)6-13(11)18/h2-6,9-10,15,17-18H,7-8H2,1H3
InChIKeyZGHVJXZHBVYAEK-UHFFFAOYSA-N
MW247.30 g/mol
LogP1.47
Rot. Bonds5

About 4-[(1-imidazol-1-ylpropan-2-ylamino)methyl]benzene-1,3-diol

4-[(1-imidazol-1-ylpropan-2-ylamino)methyl]benzene-1,3-diol (PubChem CID 43749681) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 4-[(1-imidazol-1-ylpropan-2-ylamino)methyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[(1-imidazol-1-ylpropan-2-ylamino)methyl]benzene-1,3-diol
PubChem CID43749681
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name4-[(1-imidazol-1-ylpropan-2-ylamino)methyl]benzene-1,3-diol
SMILESCC(Cn1ccnc1)NCc1ccc(O)cc1O
InChIInChI=1S/C13H17N3O2/c1-10(8-16-5-4-14-9-16)15-7-11-2-3-12(17)6-13(11)18/h2-6,9-10,15,17-18H,7-8H2,1H3
InChIKeyZGHVJXZHBVYAEK-UHFFFAOYSA-N
XLogP1.47
TPSA70.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(1-imidazol-1-ylpropan-2-ylamino)methyl]phenol
CID 43435560
N-[(2-chloro-4-fluorophenyl)methyl]-1-imidazol-1-ylpropan-2-amine
CID 54958468
1-imidazol-1-yl-N-[(2-methylquinolin-4-yl)methyl]propan-2-amine
CID 78943044
N-[(4-bromo-2-chlorophenyl)methyl]-1-imidazol-1-ylpropan-2-amine
CID 115652117
3-fluoro-4-[(1-imidazol-1-ylpropan-2-ylamino)methyl]benzonitrile
CID 61482521
4-fluoro-3-[(1-imidazol-1-ylpropan-2-ylamino)methyl]benzoic acid
CID 107452763
(2R)-1-imidazol-1-yl-N-[(2,4,5-trimethoxyphenyl)methyl]propan-2-amine
CID 38061827
N-[[2-(1,1-difluoroethyl)phenyl]methyl]-1-imidazol-1-ylpropan-2-amine
CID 166268986
1-imidazol-1-yl-N-[(2,4,5-trimethoxyphenyl)methyl]propan-2-amine;hydrochloride
CID 47030748
N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-1-imidazol-1-ylpropan-2-amine
CID 78962048
1-imidazol-1-yl-N-[(4-propan-2-ylphenyl)methyl]propan-2-amine
CID 43435582
4-[1-(1-imidazol-1-ylpropan-2-ylamino)ethyl]phenol
CID 43749727

Frequently Asked Questions

What is the IUPAC name of 4-[(1-imidazol-1-ylpropan-2-ylamino)methyl]benzene-1,3-diol?
The IUPAC name of 4-[(1-imidazol-1-ylpropan-2-ylamino)methyl]benzene-1,3-diol (CID 43749681) is 4-[(1-imidazol-1-ylpropan-2-ylamino)methyl]benzene-1,3-diol.
What is the SMILES notation for 4-[(1-imidazol-1-ylpropan-2-ylamino)methyl]benzene-1,3-diol?
The canonical SMILES for 4-[(1-imidazol-1-ylpropan-2-ylamino)methyl]benzene-1,3-diol is CC(Cn1ccnc1)NCc1ccc(O)cc1O.
What is the InChIKey of 4-[(1-imidazol-1-ylpropan-2-ylamino)methyl]benzene-1,3-diol?
The InChIKey is ZGHVJXZHBVYAEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-10(8-16-5-4-14-9-16)15-7-11-2-3-12(17)6-13(11)18/h2-6,9-10,15,17-18H,7-8H2,1H3.
What are the key properties of 4-[(1-imidazol-1-ylpropan-2-ylamino)methyl]benzene-1,3-diol?
4-[(1-imidazol-1-ylpropan-2-ylamino)methyl]benzene-1,3-diol has a molecular weight of 247.30 g/mol, XLogP of 1.47, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-imidazol-1-ylpropan-2-ylamino)methyl]benzene-1,3-diol is sourced from PubChem (CID 43749681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).