2,4-dichloro-6-[[2-(2-methylpyrazol-3-yl)ethylamino]methyl]phenol

C13H15Cl2N3O — CID 104694501

IUPAC2,4-dichloro-6-[[2-(2-methylpyrazol-3-yl)ethylamino]methyl]phenol
SMILESCn1nccc1CCNCc1cc(Cl)cc(Cl)c1O
InChIInChI=1S/C13H15Cl2N3O/c1-18-11(3-5-17-18)2-4-16-8-9-6-10(14)7-12(15)13(9)19/h3,5-7,16,19H,2,4,8H2,1H3
InChIKeySQETZWJUEAKMAV-UHFFFAOYSA-N
MW300.19 g/mol
LogP2.76
Rot. Bonds5

About 2,4-dichloro-6-[[2-(2-methylpyrazol-3-yl)ethylamino]methyl]phenol

2,4-dichloro-6-[[2-(2-methylpyrazol-3-yl)ethylamino]methyl]phenol (PubChem CID 104694501) has the molecular formula C13H15Cl2N3O and a molecular weight of 300.19 g/mol. Its IUPAC name is 2,4-dichloro-6-[[2-(2-methylpyrazol-3-yl)ethylamino]methyl]phenol.

Molecular Properties

Compound Name2,4-dichloro-6-[[2-(2-methylpyrazol-3-yl)ethylamino]methyl]phenol
PubChem CID104694501
Molecular FormulaC13H15Cl2N3O
Molecular Weight300.19 g/mol
Exact Mass299.06
IUPAC Name2,4-dichloro-6-[[2-(2-methylpyrazol-3-yl)ethylamino]methyl]phenol
SMILESCn1nccc1CCNCc1cc(Cl)cc(Cl)c1O
InChIInChI=1S/C13H15Cl2N3O/c1-18-11(3-5-17-18)2-4-16-8-9-6-10(14)7-12(15)13(9)19/h3,5-7,16,19H,2,4,8H2,1H3
InChIKeySQETZWJUEAKMAV-UHFFFAOYSA-N
XLogP2.76
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.19
LogP ≤ 52.76
H-Bond Donors ≤ 52
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

N-[(2-chloro-4-methylphenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine
CID 106863335
N-[(3-chloro-4-fluorophenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine
CID 113442257
2-(2-methylpyrazol-3-yl)-N-[(2,4,5-trifluorophenyl)methyl]ethanamine
CID 104694562
N-[(5-bromo-2-fluorophenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine
CID 104694333
N-[(2-fluoro-5-methylphenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine
CID 104694469
5-methoxy-2-[[2-(2-methylpyrazol-3-yl)ethylamino]methyl]phenol
CID 104694486
N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine
CID 104694434
N-[(3-chloro-4-methoxyphenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine
CID 104694574
2,4-dichloro-6-[[2-(1,2,4-oxadiazol-5-yl)ethylamino]methyl]phenol
CID 113253279
N-[(4,5-dibromothiophen-2-yl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine
CID 103005329
2-(2-methylpyrazol-3-yl)-N-[(4-methylthiophen-3-yl)methyl]ethanamine
CID 103001687
N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine
CID 103005201

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-6-[[2-(2-methylpyrazol-3-yl)ethylamino]methyl]phenol?
The IUPAC name of 2,4-dichloro-6-[[2-(2-methylpyrazol-3-yl)ethylamino]methyl]phenol (CID 104694501) is 2,4-dichloro-6-[[2-(2-methylpyrazol-3-yl)ethylamino]methyl]phenol.
What is the SMILES notation for 2,4-dichloro-6-[[2-(2-methylpyrazol-3-yl)ethylamino]methyl]phenol?
The canonical SMILES for 2,4-dichloro-6-[[2-(2-methylpyrazol-3-yl)ethylamino]methyl]phenol is Cn1nccc1CCNCc1cc(Cl)cc(Cl)c1O.
What is the InChIKey of 2,4-dichloro-6-[[2-(2-methylpyrazol-3-yl)ethylamino]methyl]phenol?
The InChIKey is SQETZWJUEAKMAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2N3O/c1-18-11(3-5-17-18)2-4-16-8-9-6-10(14)7-12(15)13(9)19/h3,5-7,16,19H,2,4,8H2,1H3.
What are the key properties of 2,4-dichloro-6-[[2-(2-methylpyrazol-3-yl)ethylamino]methyl]phenol?
2,4-dichloro-6-[[2-(2-methylpyrazol-3-yl)ethylamino]methyl]phenol has a molecular weight of 300.19 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-6-[[2-(2-methylpyrazol-3-yl)ethylamino]methyl]phenol is sourced from PubChem (CID 104694501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).