2-[(4-hydroxybutylamino)methyl]-5-methoxyphenol

C12H19NO3 — CID 106840604

IUPAC2-[(4-hydroxybutylamino)methyl]-5-methoxyphenol
SMILESCOc1ccc(CNCCCCO)c(O)c1
InChIInChI=1S/C12H19NO3/c1-16-11-5-4-10(12(15)8-11)9-13-6-2-3-7-14/h4-5,8,13-15H,2-3,6-7,9H2,1H3
InChIKeyIQSUQIMAHYKXSR-UHFFFAOYSA-N
MW225.29 g/mol
LogP1.26
Rot. Bonds7

About 2-[(4-hydroxybutylamino)methyl]-5-methoxyphenol

2-[(4-hydroxybutylamino)methyl]-5-methoxyphenol (PubChem CID 106840604) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is 2-[(4-hydroxybutylamino)methyl]-5-methoxyphenol.

Molecular Properties

Compound Name2-[(4-hydroxybutylamino)methyl]-5-methoxyphenol
PubChem CID106840604
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name2-[(4-hydroxybutylamino)methyl]-5-methoxyphenol
SMILESCOc1ccc(CNCCCCO)c(O)c1
InChIInChI=1S/C12H19NO3/c1-16-11-5-4-10(12(15)8-11)9-13-6-2-3-7-14/h4-5,8,13-15H,2-3,6-7,9H2,1H3
InChIKeyIQSUQIMAHYKXSR-UHFFFAOYSA-N
XLogP1.26
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-aminoethylamino)methyl]-5-methoxyphenol
CID 61261958
5-methoxy-2-[(4-methylpentylamino)methyl]phenol
CID 61263266
5-methoxy-2-[(3-methylsulfonylpropylamino)methyl]phenol
CID 61262890
2-[(4-hydroxypentylamino)methyl]-5-methoxyphenol
CID 107267668
2-(ethylaminomethyl)-5-methoxyphenol
CID 39257600
2-[(3-cyclopropylpropylamino)methyl]-5-methoxyphenol
CID 115639474
3-[(2-chloro-4-methoxyphenyl)methylamino]propan-1-ol
CID 115216842
2-[[(2-chlorophenyl)methylamino]methyl]-5-methoxyphenol
CID 61268747
2-[(cyclopropylmethylamino)methyl]-5-methoxyphenol
CID 61268390
5-methoxy-2-[[(2-methylphenyl)methylamino]methyl]phenol
CID 61262143
2-[3-[(2,4-dimethoxyphenyl)methylamino]propylamino]ethanol;dihydrochloride
CID 17213990
4-[2-(2-chloro-4-methoxyphenyl)ethylamino]butan-1-ol
CID 115217795

Frequently Asked Questions

What is the IUPAC name of 2-[(4-hydroxybutylamino)methyl]-5-methoxyphenol?
The IUPAC name of 2-[(4-hydroxybutylamino)methyl]-5-methoxyphenol (CID 106840604) is 2-[(4-hydroxybutylamino)methyl]-5-methoxyphenol.
What is the SMILES notation for 2-[(4-hydroxybutylamino)methyl]-5-methoxyphenol?
The canonical SMILES for 2-[(4-hydroxybutylamino)methyl]-5-methoxyphenol is COc1ccc(CNCCCCO)c(O)c1.
What is the InChIKey of 2-[(4-hydroxybutylamino)methyl]-5-methoxyphenol?
The InChIKey is IQSUQIMAHYKXSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3/c1-16-11-5-4-10(12(15)8-11)9-13-6-2-3-7-14/h4-5,8,13-15H,2-3,6-7,9H2,1H3.
What are the key properties of 2-[(4-hydroxybutylamino)methyl]-5-methoxyphenol?
2-[(4-hydroxybutylamino)methyl]-5-methoxyphenol has a molecular weight of 225.29 g/mol, XLogP of 1.26, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-hydroxybutylamino)methyl]-5-methoxyphenol is sourced from PubChem (CID 106840604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).