2-[(7H-purin-2-ylamino)methyl]phenol

C12H11N5O — CID 161411185

IUPAC2-[(7H-purin-2-ylamino)methyl]phenol
SMILESOc1ccccc1CNc1ncc2[nH]cnc2n1
InChIInChI=1S/C12H11N5O/c18-10-4-2-1-3-8(10)5-13-12-14-6-9-11(17-12)16-7-15-9/h1-4,6-7,18H,5H2,(H2,13,14,15,16,17)
InChIKeyVVMIUNHEBBELNZ-UHFFFAOYSA-N
MW241.25 g/mol
LogP1.67
Rot. Bonds3

About 2-[(7H-purin-2-ylamino)methyl]phenol

2-[(7H-purin-2-ylamino)methyl]phenol (PubChem CID 161411185) has the molecular formula C12H11N5O and a molecular weight of 241.25 g/mol. Its IUPAC name is 2-[(7H-purin-2-ylamino)methyl]phenol.

Molecular Properties

Compound Name2-[(7H-purin-2-ylamino)methyl]phenol
PubChem CID161411185
Molecular FormulaC12H11N5O
Molecular Weight241.25 g/mol
Exact Mass241.10
IUPAC Name2-[(7H-purin-2-ylamino)methyl]phenol
SMILESOc1ccccc1CNc1ncc2[nH]cnc2n1
InChIInChI=1S/C12H11N5O/c18-10-4-2-1-3-8(10)5-13-12-14-6-9-11(17-12)16-7-15-9/h1-4,6-7,18H,5H2,(H2,13,14,15,16,17)
InChIKeyVVMIUNHEBBELNZ-UHFFFAOYSA-N
XLogP1.67
TPSA86.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 51.67
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

3-(7H-purin-2-ylamino)prop-1-en-1-ol
CID 70134246
4-[3-(7H-purin-2-ylamino)propyl]benzene-1,2-diol
CID 139958757
N-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-7H-purin-2-amine
CID 141225935
N-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-7H-purin-2-amine
CID 157079623
3-phenyl-N-[(2S)-1-(7H-purin-2-ylamino)propan-2-yl]cyclobutane-1-carboxamide
CID 167834606
phenol;7H-purine-2-carbaldehyde
CID 174600376
N-phenyl-7H-purine-2-carboxamide
CID 151760861
2-[(1,2,4-benzotriazin-3-ylamino)methyl]phenol
CID 103204536
7H-purine-2-sulfonamide
CID 3276405
2-(benzimidazol-1-yl)-7H-purine
CID 57430843
4-(7H-purin-2-yloxy)benzene-1,2-diol
CID 150201639
N-(3-methylbut-1-ynyl)-7H-purin-2-amine
CID 126664212

Frequently Asked Questions

What is the IUPAC name of 2-[(7H-purin-2-ylamino)methyl]phenol?
The IUPAC name of 2-[(7H-purin-2-ylamino)methyl]phenol (CID 161411185) is 2-[(7H-purin-2-ylamino)methyl]phenol.
What is the SMILES notation for 2-[(7H-purin-2-ylamino)methyl]phenol?
The canonical SMILES for 2-[(7H-purin-2-ylamino)methyl]phenol is Oc1ccccc1CNc1ncc2[nH]cnc2n1.
What is the InChIKey of 2-[(7H-purin-2-ylamino)methyl]phenol?
The InChIKey is VVMIUNHEBBELNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5O/c18-10-4-2-1-3-8(10)5-13-12-14-6-9-11(17-12)16-7-15-9/h1-4,6-7,18H,5H2,(H2,13,14,15,16,17).
What are the key properties of 2-[(7H-purin-2-ylamino)methyl]phenol?
2-[(7H-purin-2-ylamino)methyl]phenol has a molecular weight of 241.25 g/mol, XLogP of 1.67, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7H-purin-2-ylamino)methyl]phenol is sourced from PubChem (CID 161411185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).