4-methoxy-2-[(pentan-3-ylamino)methyl]phenol

C13H21NO2 — CID 28611091

IUPAC4-methoxy-2-[(pentan-3-ylamino)methyl]phenol
SMILESCCC(CC)NCc1cc(OC)ccc1O
InChIInChI=1S/C13H21NO2/c1-4-11(5-2)14-9-10-8-12(16-3)6-7-13(10)15/h6-8,11,14-15H,4-5,9H2,1-3H3
InChIKeyWIDRIPZZKFQUCI-UHFFFAOYSA-N
MW223.32 g/mol
LogP2.68
Rot. Bonds6

About 4-methoxy-2-[(pentan-3-ylamino)methyl]phenol

4-methoxy-2-[(pentan-3-ylamino)methyl]phenol (PubChem CID 28611091) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is 4-methoxy-2-[(pentan-3-ylamino)methyl]phenol.

Molecular Properties

Compound Name4-methoxy-2-[(pentan-3-ylamino)methyl]phenol
PubChem CID28611091
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Name4-methoxy-2-[(pentan-3-ylamino)methyl]phenol
SMILESCCC(CC)NCc1cc(OC)ccc1O
InChIInChI=1S/C13H21NO2/c1-4-11(5-2)14-9-10-8-12(16-3)6-7-13(10)15/h6-8,11,14-15H,4-5,9H2,1-3H3
InChIKeyWIDRIPZZKFQUCI-UHFFFAOYSA-N
XLogP2.68
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(hexan-3-ylamino)methyl]-4-methoxyphenol
CID 62118733
2-[(2-hydroxy-5-methoxyphenyl)methylamino]propane-1,3-diol
CID 65310161
2-[[(1-hydroxy-4-methoxybutan-2-yl)amino]methyl]-4-methoxyphenol
CID 114210362
2-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]-4-methoxyphenol
CID 79254235
4-methoxy-2-[[[(1S)-1-(4-methoxyphenyl)ethyl]amino]methyl]phenol
CID 81368054
2-[[[1-(dimethylamino)-4-methylpentan-2-yl]amino]methyl]-4-methoxyphenol
CID 43751533
4-methoxy-2-[[methyl(pentan-3-yl)amino]methyl]phenol
CID 82977656
3-[(2,5-dimethoxyphenyl)methylamino]pentan-1-ol
CID 111449137
4-methoxy-2-[(1-pyridin-4-ylethylamino)methyl]phenol
CID 43202313
4-methoxy-2-[(1-methylsulfinylpropan-2-ylamino)methyl]phenol
CID 104530812
4-methoxy-2-[[1-(1H-pyrazol-4-yl)ethylamino]methyl]phenol
CID 103923964
2-[[1-(2,5-dimethylthiophen-3-yl)ethylamino]methyl]-4-methoxyphenol
CID 43737388

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-[(pentan-3-ylamino)methyl]phenol?
The IUPAC name of 4-methoxy-2-[(pentan-3-ylamino)methyl]phenol (CID 28611091) is 4-methoxy-2-[(pentan-3-ylamino)methyl]phenol.
What is the SMILES notation for 4-methoxy-2-[(pentan-3-ylamino)methyl]phenol?
The canonical SMILES for 4-methoxy-2-[(pentan-3-ylamino)methyl]phenol is CCC(CC)NCc1cc(OC)ccc1O.
What is the InChIKey of 4-methoxy-2-[(pentan-3-ylamino)methyl]phenol?
The InChIKey is WIDRIPZZKFQUCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2/c1-4-11(5-2)14-9-10-8-12(16-3)6-7-13(10)15/h6-8,11,14-15H,4-5,9H2,1-3H3.
What are the key properties of 4-methoxy-2-[(pentan-3-ylamino)methyl]phenol?
4-methoxy-2-[(pentan-3-ylamino)methyl]phenol has a molecular weight of 223.32 g/mol, XLogP of 2.68, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-[(pentan-3-ylamino)methyl]phenol is sourced from PubChem (CID 28611091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).