2-chloro-6-[[(2-hydroxy-2-methylbutyl)amino]methyl]phenol

C12H18ClNO2 — CID 112554014

IUPAC2-chloro-6-[[(2-hydroxy-2-methylbutyl)amino]methyl]phenol
SMILESCCC(C)(O)CNCc1cccc(Cl)c1O
InChIInChI=1S/C12H18ClNO2/c1-3-12(2,16)8-14-7-9-5-4-6-10(13)11(9)15/h4-6,14-16H,3,7-8H2,1-2H3
InChIKeyOXJZLJHZBUUVEY-UHFFFAOYSA-N
MW243.73 g/mol
LogP2.30
Rot. Bonds5

About 2-chloro-6-[[(2-hydroxy-2-methylbutyl)amino]methyl]phenol

2-chloro-6-[[(2-hydroxy-2-methylbutyl)amino]methyl]phenol (PubChem CID 112554014) has the molecular formula C12H18ClNO2 and a molecular weight of 243.73 g/mol. Its IUPAC name is 2-chloro-6-[[(2-hydroxy-2-methylbutyl)amino]methyl]phenol.

Molecular Properties

Compound Name2-chloro-6-[[(2-hydroxy-2-methylbutyl)amino]methyl]phenol
PubChem CID112554014
Molecular FormulaC12H18ClNO2
Molecular Weight243.73 g/mol
Exact Mass243.10
IUPAC Name2-chloro-6-[[(2-hydroxy-2-methylbutyl)amino]methyl]phenol
SMILESCCC(C)(O)CNCc1cccc(Cl)c1O
InChIInChI=1S/C12H18ClNO2/c1-3-12(2,16)8-14-7-9-5-4-6-10(13)11(9)15/h4-6,14-16H,3,7-8H2,1-2H3
InChIKeyOXJZLJHZBUUVEY-UHFFFAOYSA-N
XLogP2.30
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.73
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(3-chloro-2-hydroxyphenyl)methylamino]-N,2,2-trimethylpropanamide
CID 103923775
1-[(2-chloro-4-methylphenyl)methylamino]-2-methylbutan-2-ol
CID 106862763
1-[(2-chloro-5-fluorophenyl)methylamino]-2-methylbutan-2-ol
CID 102615748
2-chloro-6-[(2-hydroxypropylamino)methyl]phenol
CID 112553929
2-(2-chlorophenyl)-N-(2-hydroxy-2-methylbutyl)acetamide
CID 65114916
2-chloro-6-(methylaminomethyl)phenol;hydrochloride
CID 135396200
2-chloro-6-[[2-(dimethylamino)propylamino]methyl]phenol
CID 112568738
4-chloro-2-[[(2-hydroxy-2-methylbutyl)amino]methyl]-6-methoxyphenol
CID 104646075
1-[(3,4-dichlorophenyl)methylamino]-2-methylbutan-2-ol
CID 63680596
2-[[(2-hydroxy-2-methylbutyl)amino]methyl]benzamide
CID 65106384
2-[[(2-hydroxy-2-methylpentyl)amino]methyl]phenol
CID 115623477
2-[(2-chlorophenyl)methylamino]-1,1-diphenylethanol
CID 2768826

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[[(2-hydroxy-2-methylbutyl)amino]methyl]phenol?
The IUPAC name of 2-chloro-6-[[(2-hydroxy-2-methylbutyl)amino]methyl]phenol (CID 112554014) is 2-chloro-6-[[(2-hydroxy-2-methylbutyl)amino]methyl]phenol.
What is the SMILES notation for 2-chloro-6-[[(2-hydroxy-2-methylbutyl)amino]methyl]phenol?
The canonical SMILES for 2-chloro-6-[[(2-hydroxy-2-methylbutyl)amino]methyl]phenol is CCC(C)(O)CNCc1cccc(Cl)c1O.
What is the InChIKey of 2-chloro-6-[[(2-hydroxy-2-methylbutyl)amino]methyl]phenol?
The InChIKey is OXJZLJHZBUUVEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO2/c1-3-12(2,16)8-14-7-9-5-4-6-10(13)11(9)15/h4-6,14-16H,3,7-8H2,1-2H3.
What are the key properties of 2-chloro-6-[[(2-hydroxy-2-methylbutyl)amino]methyl]phenol?
2-chloro-6-[[(2-hydroxy-2-methylbutyl)amino]methyl]phenol has a molecular weight of 243.73 g/mol, XLogP of 2.30, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[[(2-hydroxy-2-methylbutyl)amino]methyl]phenol is sourced from PubChem (CID 112554014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).