2-chloro-4-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]phenol

C13H20ClNO2 — CID 113245011

IUPAC2-chloro-4-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]phenol
SMILESCC(C)(CCO)CNCc1ccc(O)c(Cl)c1
InChIInChI=1S/C13H20ClNO2/c1-13(2,5-6-16)9-15-8-10-3-4-12(17)11(14)7-10/h3-4,7,15-17H,5-6,8-9H2,1-2H3
InChIKeyDJHOUYUUCXWAKL-UHFFFAOYSA-N
MW257.76 g/mol
LogP2.54
Rot. Bonds6

About 2-chloro-4-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]phenol

2-chloro-4-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]phenol (PubChem CID 113245011) has the molecular formula C13H20ClNO2 and a molecular weight of 257.76 g/mol. Its IUPAC name is 2-chloro-4-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]phenol.

Molecular Properties

Compound Name2-chloro-4-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]phenol
PubChem CID113245011
Molecular FormulaC13H20ClNO2
Molecular Weight257.76 g/mol
Exact Mass257.12
IUPAC Name2-chloro-4-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]phenol
SMILESCC(C)(CCO)CNCc1ccc(O)c(Cl)c1
InChIInChI=1S/C13H20ClNO2/c1-13(2,5-6-16)9-15-8-10-3-4-12(17)11(14)7-10/h3-4,7,15-17H,5-6,8-9H2,1-2H3
InChIKeyDJHOUYUUCXWAKL-UHFFFAOYSA-N
XLogP2.54
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.76
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-ethoxy-4-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]phenol
CID 106143749
2-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]-4-methylphenol
CID 103708054
4-[(2,4-dichlorophenyl)methylamino]-3,3-dimethylbutan-1-ol
CID 103708139
2-[(3-chloro-4-hydroxyphenyl)methylamino]acetonitrile
CID 130620315
4-[(5-bromo-2-chlorophenyl)methylamino]-3,3-dimethylbutan-1-ol
CID 103793251
4-[(4-bromo-2-chlorophenyl)methylamino]-3,3-dimethylbutan-1-ol
CID 103708043
3-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]benzoic acid
CID 114150242
3-[(3-bromo-4-chlorophenyl)methylamino]-2,2-dimethylpropan-1-ol
CID 83230108
N-[4-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]phenyl]acetamide
CID 103707998
4-[(3-methoxy-4-methylsulfanylphenyl)methylamino]-3,3-dimethylbutan-1-ol
CID 111470685
N-[(3-chloro-4-methoxyphenyl)methyl]-4-methoxy-2,2-dimethylbutan-1-amine
CID 104625168
3-[(3,4-dichlorophenyl)methylamino]-2-methylpropane-1,2-diol
CID 66170447

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]phenol?
The IUPAC name of 2-chloro-4-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]phenol (CID 113245011) is 2-chloro-4-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]phenol.
What is the SMILES notation for 2-chloro-4-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]phenol?
The canonical SMILES for 2-chloro-4-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]phenol is CC(C)(CCO)CNCc1ccc(O)c(Cl)c1.
What is the InChIKey of 2-chloro-4-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]phenol?
The InChIKey is DJHOUYUUCXWAKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO2/c1-13(2,5-6-16)9-15-8-10-3-4-12(17)11(14)7-10/h3-4,7,15-17H,5-6,8-9H2,1-2H3.
What are the key properties of 2-chloro-4-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]phenol?
2-chloro-4-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]phenol has a molecular weight of 257.76 g/mol, XLogP of 2.54, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]phenol is sourced from PubChem (CID 113245011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).