2-[(oxolan-2-ylmethylamino)methyl]benzene-1,3-diol

C12H17NO3 — CID 45093757

IUPAC2-[(oxolan-2-ylmethylamino)methyl]benzene-1,3-diol
SMILESOc1cccc(O)c1CNCC1CCCO1
InChIInChI=1S/C12H17NO3/c14-11-4-1-5-12(15)10(11)8-13-7-9-3-2-6-16-9/h1,4-5,9,13-15H,2-3,6-8H2
InChIKeyRMRYTRGOZFTGKV-UHFFFAOYSA-N
MW223.27 g/mol
LogP1.37
Rot. Bonds4

About 2-[(oxolan-2-ylmethylamino)methyl]benzene-1,3-diol

2-[(oxolan-2-ylmethylamino)methyl]benzene-1,3-diol (PubChem CID 45093757) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is 2-[(oxolan-2-ylmethylamino)methyl]benzene-1,3-diol.

Molecular Properties

Compound Name2-[(oxolan-2-ylmethylamino)methyl]benzene-1,3-diol
PubChem CID45093757
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name2-[(oxolan-2-ylmethylamino)methyl]benzene-1,3-diol
SMILESOc1cccc(O)c1CNCC1CCCO1
InChIInChI=1S/C12H17NO3/c14-11-4-1-5-12(15)10(11)8-13-7-9-3-2-6-16-9/h1,4-5,9,13-15H,2-3,6-8H2
InChIKeyRMRYTRGOZFTGKV-UHFFFAOYSA-N
XLogP1.37
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-chloro-6-fluorophenyl)methyl]-1-[(2S)-oxolan-2-yl]methanamine
CID 834224
2-bromo-4-[(oxolan-2-ylmethylamino)methyl]phenol
CID 60657621
N-[(2,3-dichlorophenyl)methyl]-1-[(2R)-oxolan-2-yl]methanamine
CID 7458212
N-[(6-methyl-2-pyridinyl)methyl]-1-(oxolan-2-yl)methanamine
CID 60984970
N-[[4-(chloromethyl)phenyl]methyl]-1-(oxolan-2-yl)methanamine
CID 107232896
N-[(4-chlorophenyl)methyl]-1-[(2R)-oxolan-2-yl]methanamine
CID 787812
2-[(oxolan-2-ylmethylamino)methyl]benzenesulfonamide
CID 68614900
N-[(4-methylphenyl)methyl]-1-(oxolan-2-yl)methanamine;hydrochloride
CID 16807190
N-(furan-3-ylmethyl)-1-(oxolan-2-yl)methanamine
CID 3156818
N,N-dimethyl-3-[(oxolan-2-ylmethylamino)methyl]aniline
CID 54884287
1-(oxolan-2-yl)-N-[[2-(oxolan-2-ylmethoxy)naphthalen-1-yl]methyl]methanamine
CID 54847849
1-cyclopropyl-N-(oxolan-2-ylmethyl)methanamine
CID 3607647

Frequently Asked Questions

What is the IUPAC name of 2-[(oxolan-2-ylmethylamino)methyl]benzene-1,3-diol?
The IUPAC name of 2-[(oxolan-2-ylmethylamino)methyl]benzene-1,3-diol (CID 45093757) is 2-[(oxolan-2-ylmethylamino)methyl]benzene-1,3-diol.
What is the SMILES notation for 2-[(oxolan-2-ylmethylamino)methyl]benzene-1,3-diol?
The canonical SMILES for 2-[(oxolan-2-ylmethylamino)methyl]benzene-1,3-diol is Oc1cccc(O)c1CNCC1CCCO1.
What is the InChIKey of 2-[(oxolan-2-ylmethylamino)methyl]benzene-1,3-diol?
The InChIKey is RMRYTRGOZFTGKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c14-11-4-1-5-12(15)10(11)8-13-7-9-3-2-6-16-9/h1,4-5,9,13-15H,2-3,6-8H2.
What are the key properties of 2-[(oxolan-2-ylmethylamino)methyl]benzene-1,3-diol?
2-[(oxolan-2-ylmethylamino)methyl]benzene-1,3-diol has a molecular weight of 223.27 g/mol, XLogP of 1.37, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(oxolan-2-ylmethylamino)methyl]benzene-1,3-diol is sourced from PubChem (CID 45093757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).