4-[[2-(2-methylimidazol-1-yl)ethylamino]methyl]phenol

C13H17N3O — CID 114331892

IUPAC4-[[2-(2-methylimidazol-1-yl)ethylamino]methyl]phenol
SMILESCc1nccn1CCNCc1ccc(O)cc1
InChIInChI=1S/C13H17N3O/c1-11-15-7-9-16(11)8-6-14-10-12-2-4-13(17)5-3-12/h2-5,7,9,14,17H,6,8,10H2,1H3
InChIKeyHCJWQTQTLDBIAP-UHFFFAOYSA-N
MW231.30 g/mol
LogP1.69
Rot. Bonds5

About 4-[[2-(2-methylimidazol-1-yl)ethylamino]methyl]phenol

4-[[2-(2-methylimidazol-1-yl)ethylamino]methyl]phenol (PubChem CID 114331892) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is 4-[[2-(2-methylimidazol-1-yl)ethylamino]methyl]phenol.

Molecular Properties

Compound Name4-[[2-(2-methylimidazol-1-yl)ethylamino]methyl]phenol
PubChem CID114331892
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name4-[[2-(2-methylimidazol-1-yl)ethylamino]methyl]phenol
SMILESCc1nccn1CCNCc1ccc(O)cc1
InChIInChI=1S/C13H17N3O/c1-11-15-7-9-16(11)8-6-14-10-12-2-4-13(17)5-3-12/h2-5,7,9,14,17H,6,8,10H2,1H3
InChIKeyHCJWQTQTLDBIAP-UHFFFAOYSA-N
XLogP1.69
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(4-chlorophenyl)methyl]-3-(2-methylimidazol-1-yl)propan-1-amine
CID 19429371
N-[(3-chloro-4-fluorophenyl)methyl]-2-(2-methylimidazol-1-yl)ethanamine
CID 62538462
2-(2-methylimidazol-1-yl)-N-(1,2-oxazol-5-ylmethyl)ethanamine
CID 106417768
2,2-dimethyl-N-[2-(2-methylimidazol-1-yl)ethyl]propan-1-amine
CID 61493565
5-[2-(2-methylimidazol-1-yl)ethylamino]pentan-1-ol
CID 107317411
4-(2-chloroethyl)-N-[2-(2-methylimidazol-1-yl)ethyl]aniline
CID 65025844
3-methyl-N-[2-(2-methylimidazol-1-yl)ethyl]-2-propan-2-ylbutan-1-amine
CID 102905476
5-chloro-N-[2-(2-methylimidazol-1-yl)ethyl]pentan-1-amine
CID 107319925
N-[2-(2-methylimidazol-1-yl)ethyl]pentan-1-amine
CID 61492853
2-methoxy-2-methyl-N-[2-(2-methylimidazol-1-yl)ethyl]propan-1-amine
CID 104760515
formic acid;2-(2-phenylimidazol-1-yl)-N-[(4-phenylphenyl)methyl]ethanamine
CID 70682957
2-(2-methylimidazol-1-yl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine
CID 106429372

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2-methylimidazol-1-yl)ethylamino]methyl]phenol?
The IUPAC name of 4-[[2-(2-methylimidazol-1-yl)ethylamino]methyl]phenol (CID 114331892) is 4-[[2-(2-methylimidazol-1-yl)ethylamino]methyl]phenol.
What is the SMILES notation for 4-[[2-(2-methylimidazol-1-yl)ethylamino]methyl]phenol?
The canonical SMILES for 4-[[2-(2-methylimidazol-1-yl)ethylamino]methyl]phenol is Cc1nccn1CCNCc1ccc(O)cc1.
What is the InChIKey of 4-[[2-(2-methylimidazol-1-yl)ethylamino]methyl]phenol?
The InChIKey is HCJWQTQTLDBIAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c1-11-15-7-9-16(11)8-6-14-10-12-2-4-13(17)5-3-12/h2-5,7,9,14,17H,6,8,10H2,1H3.
What are the key properties of 4-[[2-(2-methylimidazol-1-yl)ethylamino]methyl]phenol?
4-[[2-(2-methylimidazol-1-yl)ethylamino]methyl]phenol has a molecular weight of 231.30 g/mol, XLogP of 1.69, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2-methylimidazol-1-yl)ethylamino]methyl]phenol is sourced from PubChem (CID 114331892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).