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

C12H19NO3 — CID 106840868

IUPAC4-[(4-hydroxybutylamino)methyl]-2-methoxyphenol
SMILESCOc1cc(CNCCCCO)ccc1O
InChIInChI=1S/C12H19NO3/c1-16-12-8-10(4-5-11(12)15)9-13-6-2-3-7-14/h4-5,8,13-15H,2-3,6-7,9H2,1H3
InChIKeyQOKAYGGKACCNDI-UHFFFAOYSA-N
MW225.29 g/mol
LogP1.26
Rot. Bonds7

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

4-[(4-hydroxybutylamino)methyl]-2-methoxyphenol (PubChem CID 106840868) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is 4-[(4-hydroxybutylamino)methyl]-2-methoxyphenol.

Molecular Properties

Compound Name4-[(4-hydroxybutylamino)methyl]-2-methoxyphenol
PubChem CID106840868
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name4-[(4-hydroxybutylamino)methyl]-2-methoxyphenol
SMILESCOc1cc(CNCCCCO)ccc1O
InChIInChI=1S/C12H19NO3/c1-16-12-8-10(4-5-11(12)15)9-13-6-2-3-7-14/h4-5,8,13-15H,2-3,6-7,9H2,1H3
InChIKeyQOKAYGGKACCNDI-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': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-4-[(nonylamino)methyl]phenol
CID 15788102
4-[[4-(diethylamino)butylamino]methyl]-2-methoxyphenol
CID 82364248
2-methoxy-4-[(3-phenylpropylamino)methyl]phenol
CID 28646730
4-[(4-hydroxy-3-methoxyphenyl)methylamino]butanamide
CID 60865183
4-[(4-hydroxybutylamino)methyl]benzene-1,2-diol
CID 106841084
5-[(4-ethoxy-3-methoxyphenyl)methylamino]pentan-1-ol
CID 17206733
6-[(3-ethoxy-4-methoxyphenyl)methylamino]hexan-1-ol
CID 103924096
5-[(3-bromo-4-methoxyphenyl)methylamino]pentan-1-ol
CID 29223834
2-methoxy-4-[(3-pyrrolidin-1-ylpropylamino)methyl]phenol
CID 28657716
5-[(4-hydroxybutylamino)methyl]-2-methoxybenzonitrile
CID 106840557
2-methoxy-4-[(2-methylsulfonylethylamino)methyl]phenol
CID 54932020
2-methoxy-4-[(2-methylsulfinylethylamino)methyl]phenol
CID 115978630

Frequently Asked Questions

What is the IUPAC name of 4-[(4-hydroxybutylamino)methyl]-2-methoxyphenol?
The IUPAC name of 4-[(4-hydroxybutylamino)methyl]-2-methoxyphenol (CID 106840868) is 4-[(4-hydroxybutylamino)methyl]-2-methoxyphenol.
What is the SMILES notation for 4-[(4-hydroxybutylamino)methyl]-2-methoxyphenol?
The canonical SMILES for 4-[(4-hydroxybutylamino)methyl]-2-methoxyphenol is COc1cc(CNCCCCO)ccc1O.
What is the InChIKey of 4-[(4-hydroxybutylamino)methyl]-2-methoxyphenol?
The InChIKey is QOKAYGGKACCNDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3/c1-16-12-8-10(4-5-11(12)15)9-13-6-2-3-7-14/h4-5,8,13-15H,2-3,6-7,9H2,1H3.
What are the key properties of 4-[(4-hydroxybutylamino)methyl]-2-methoxyphenol?
4-[(4-hydroxybutylamino)methyl]-2-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 4-[(4-hydroxybutylamino)methyl]-2-methoxyphenol is sourced from PubChem (CID 106840868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).