2-methoxy-6-[(pent-4-ynylamino)methyl]phenol

C13H17NO2 — CID 103701806

IUPAC2-methoxy-6-[(pent-4-ynylamino)methyl]phenol
SMILESC#CCCCNCc1cccc(OC)c1O
InChIInChI=1S/C13H17NO2/c1-3-4-5-9-14-10-11-7-6-8-12(16-2)13(11)15/h1,6-8,14-15H,4-5,9-10H2,2H3
InChIKeyQJSCGIPALHFWQA-UHFFFAOYSA-N
MW219.28 g/mol
LogP1.90
Rot. Bonds6

About 2-methoxy-6-[(pent-4-ynylamino)methyl]phenol

2-methoxy-6-[(pent-4-ynylamino)methyl]phenol (PubChem CID 103701806) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 2-methoxy-6-[(pent-4-ynylamino)methyl]phenol.

Molecular Properties

Compound Name2-methoxy-6-[(pent-4-ynylamino)methyl]phenol
PubChem CID103701806
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name2-methoxy-6-[(pent-4-ynylamino)methyl]phenol
SMILESC#CCCCNCc1cccc(OC)c1O
InChIInChI=1S/C13H17NO2/c1-3-4-5-9-14-10-11-7-6-8-12(16-2)13(11)15/h1,6-8,14-15H,4-5,9-10H2,2H3
InChIKeyQJSCGIPALHFWQA-UHFFFAOYSA-N
XLogP1.90
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-ethoxy-6-[(pent-4-ynylamino)methyl]phenol
CID 103701805
3-[(2-hydroxy-3-methoxyphenyl)methylamino]propanenitrile
CID 28728331
2-[(4-hydroxypentylamino)methyl]-6-methoxyphenol
CID 107267707
2-methoxy-6-[(5,5,5-trifluoropentylamino)methyl]phenol
CID 115491524
2-methoxy-6-[(2-methylsulfinylethylamino)methyl]phenol
CID 115632548
2-[(2,3-dimethylbutylamino)methyl]-6-methoxyphenol
CID 64569461
2-methoxy-6-[(2-pyridin-4-ylethylamino)methyl]phenol
CID 54943974
N-[(2-prop-2-enoxyphenyl)methyl]pent-4-yn-1-amine
CID 103701789
N-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]pent-4-yn-1-amine
CID 103701687
N'-hydroxy-4-methoxy-3-[(pent-4-ynylamino)methyl]benzenecarboximidamide
CID 106222338
3-methoxy-N-[(3-methoxy-2-prop-2-ynoxyphenyl)methyl]propan-1-amine
CID 94074428
N,N'-bis[(2-hydroxy-3-methoxyphenyl)methyl]oxamide
CID 139206905

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-6-[(pent-4-ynylamino)methyl]phenol?
The IUPAC name of 2-methoxy-6-[(pent-4-ynylamino)methyl]phenol (CID 103701806) is 2-methoxy-6-[(pent-4-ynylamino)methyl]phenol.
What is the SMILES notation for 2-methoxy-6-[(pent-4-ynylamino)methyl]phenol?
The canonical SMILES for 2-methoxy-6-[(pent-4-ynylamino)methyl]phenol is C#CCCCNCc1cccc(OC)c1O.
What is the InChIKey of 2-methoxy-6-[(pent-4-ynylamino)methyl]phenol?
The InChIKey is QJSCGIPALHFWQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-3-4-5-9-14-10-11-7-6-8-12(16-2)13(11)15/h1,6-8,14-15H,4-5,9-10H2,2H3.
What are the key properties of 2-methoxy-6-[(pent-4-ynylamino)methyl]phenol?
2-methoxy-6-[(pent-4-ynylamino)methyl]phenol has a molecular weight of 219.28 g/mol, XLogP of 1.90, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-6-[(pent-4-ynylamino)methyl]phenol is sourced from PubChem (CID 103701806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).