3-chloro-2-[[2-(2-methylprop-2-enoxy)ethylamino]methyl]phenol

C13H18ClNO2 — CID 115699232

IUPAC3-chloro-2-[[2-(2-methylprop-2-enoxy)ethylamino]methyl]phenol
SMILESC=C(C)COCCNCc1c(O)cccc1Cl
InChIInChI=1S/C13H18ClNO2/c1-10(2)9-17-7-6-15-8-11-12(14)4-3-5-13(11)16/h3-5,15-16H,1,6-9H2,2H3
InChIKeyQCHBDTWQZMBVFU-UHFFFAOYSA-N
MW255.74 g/mol
LogP2.73
Rot. Bonds7

About 3-chloro-2-[[2-(2-methylprop-2-enoxy)ethylamino]methyl]phenol

3-chloro-2-[[2-(2-methylprop-2-enoxy)ethylamino]methyl]phenol (PubChem CID 115699232) has the molecular formula C13H18ClNO2 and a molecular weight of 255.74 g/mol. Its IUPAC name is 3-chloro-2-[[2-(2-methylprop-2-enoxy)ethylamino]methyl]phenol.

Molecular Properties

Compound Name3-chloro-2-[[2-(2-methylprop-2-enoxy)ethylamino]methyl]phenol
PubChem CID115699232
Molecular FormulaC13H18ClNO2
Molecular Weight255.74 g/mol
Exact Mass255.10
IUPAC Name3-chloro-2-[[2-(2-methylprop-2-enoxy)ethylamino]methyl]phenol
SMILESC=C(C)COCCNCc1c(O)cccc1Cl
InChIInChI=1S/C13H18ClNO2/c1-10(2)9-17-7-6-15-8-11-12(14)4-3-5-13(11)16/h3-5,15-16H,1,6-9H2,2H3
InChIKeyQCHBDTWQZMBVFU-UHFFFAOYSA-N
XLogP2.73
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.74
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(2,6-dimethylphenyl)methyl]-2-(2-methylprop-2-enoxy)ethanamine
CID 115897877
3-[[2-(2-methylprop-2-enoxy)ethylamino]methyl]benzene-1,2-diol
CID 113357946
3-chloro-2-[[3-(2-methoxyethoxy)propylamino]methyl]phenol
CID 78959669
3-chloro-2-[(3,3-dimethylbutylamino)methyl]phenol
CID 115625573
3-chloro-2-[[[(3R)-3-hydroxybutyl]amino]methyl]phenol
CID 96958757
3-chloro-2-[(3-phenoxypropylamino)methyl]phenol
CID 78959809
2-[2-[(2-chloro-6-methoxyphenyl)methylamino]ethoxy]acetamide
CID 114162139
2-(2-methylprop-2-enoxy)-N-(pyrimidin-2-ylmethyl)ethanamine
CID 114467087
3-chloro-2-[(2-methylsulfinylethylamino)methyl]phenol
CID 115632524
3-chloro-2-N-[2-(2-methylprop-2-enoxy)ethyl]benzene-1,2-diamine
CID 114465166
3-chloro-2-[(5-methylhexylamino)methyl]phenol
CID 79002895
3-chloro-2-[[2-[di(propan-2-yl)amino]ethylamino]methyl]phenol
CID 78959538

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[[2-(2-methylprop-2-enoxy)ethylamino]methyl]phenol?
The IUPAC name of 3-chloro-2-[[2-(2-methylprop-2-enoxy)ethylamino]methyl]phenol (CID 115699232) is 3-chloro-2-[[2-(2-methylprop-2-enoxy)ethylamino]methyl]phenol.
What is the SMILES notation for 3-chloro-2-[[2-(2-methylprop-2-enoxy)ethylamino]methyl]phenol?
The canonical SMILES for 3-chloro-2-[[2-(2-methylprop-2-enoxy)ethylamino]methyl]phenol is C=C(C)COCCNCc1c(O)cccc1Cl.
What is the InChIKey of 3-chloro-2-[[2-(2-methylprop-2-enoxy)ethylamino]methyl]phenol?
The InChIKey is QCHBDTWQZMBVFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO2/c1-10(2)9-17-7-6-15-8-11-12(14)4-3-5-13(11)16/h3-5,15-16H,1,6-9H2,2H3.
What are the key properties of 3-chloro-2-[[2-(2-methylprop-2-enoxy)ethylamino]methyl]phenol?
3-chloro-2-[[2-(2-methylprop-2-enoxy)ethylamino]methyl]phenol has a molecular weight of 255.74 g/mol, XLogP of 2.73, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[[2-(2-methylprop-2-enoxy)ethylamino]methyl]phenol is sourced from PubChem (CID 115699232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).