4-chloro-2-methoxy-6-[[2-(1-methylpyrazol-3-yl)ethylamino]methyl]phenol

C14H18ClN3O2 — CID 104651121

IUPAC4-chloro-2-methoxy-6-[[2-(1-methylpyrazol-3-yl)ethylamino]methyl]phenol
SMILESCOc1cc(Cl)cc(CNCCc2ccn(C)n2)c1O
InChIInChI=1S/C14H18ClN3O2/c1-18-6-4-12(17-18)3-5-16-9-10-7-11(15)8-13(20-2)14(10)19/h4,6-8,16,19H,3,5,9H2,1-2H3
InChIKeyULNIGMOAPMDPAI-UHFFFAOYSA-N
MW295.77 g/mol
LogP2.12
Rot. Bonds6

About 4-chloro-2-methoxy-6-[[2-(1-methylpyrazol-3-yl)ethylamino]methyl]phenol

4-chloro-2-methoxy-6-[[2-(1-methylpyrazol-3-yl)ethylamino]methyl]phenol (PubChem CID 104651121) has the molecular formula C14H18ClN3O2 and a molecular weight of 295.77 g/mol. Its IUPAC name is 4-chloro-2-methoxy-6-[[2-(1-methylpyrazol-3-yl)ethylamino]methyl]phenol.

Molecular Properties

Compound Name4-chloro-2-methoxy-6-[[2-(1-methylpyrazol-3-yl)ethylamino]methyl]phenol
PubChem CID104651121
Molecular FormulaC14H18ClN3O2
Molecular Weight295.77 g/mol
Exact Mass295.11
IUPAC Name4-chloro-2-methoxy-6-[[2-(1-methylpyrazol-3-yl)ethylamino]methyl]phenol
SMILESCOc1cc(Cl)cc(CNCCc2ccn(C)n2)c1O
InChIInChI=1S/C14H18ClN3O2/c1-18-6-4-12(17-18)3-5-16-9-10-7-11(15)8-13(20-2)14(10)19/h4,6-8,16,19H,3,5,9H2,1-2H3
InChIKeyULNIGMOAPMDPAI-UHFFFAOYSA-N
XLogP2.12
TPSA59.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.77
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

4-chloro-2-methoxy-6-[[(1-methylpyrazol-3-yl)amino]methyl]phenol
CID 104646482
4-chloro-2-methoxy-6-[(2-pyridin-4-ylethylamino)methyl]phenol
CID 104646490
N-[[5-chloro-3-methoxy-2-[(1-methylpyrazol-3-yl)methoxy]phenyl]methyl]ethanamine
CID 104664579
N-[(4-chloro-2-methylphenyl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine
CID 113461526
4-chloro-2-methoxy-6-[(2-pyridin-3-ylethylamino)methyl]phenol
CID 104646102
N-[(2-chlorophenyl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine
CID 113434541
2-(1-methylpyrazol-3-yl)-N-[(2,4,5-trimethylphenyl)methyl]ethanamine
CID 104627051
4-chloro-2-methoxy-6-[(3-pyrrolidin-1-ylpropylamino)methyl]phenol
CID 104646604
N-[(3,5-dimethoxyphenyl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine
CID 104626842
4-chloro-2-methoxy-6-[(4-methoxybutylamino)methyl]phenol
CID 104646127
3-[(5-chloro-2-hydroxy-3-methoxyphenyl)methylamino]propanoic acid
CID 104663774
4-bromo-2-[[2-(1-methylpyrazol-3-yl)ethylamino]methyl]phenol
CID 113434581

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-methoxy-6-[[2-(1-methylpyrazol-3-yl)ethylamino]methyl]phenol?
The IUPAC name of 4-chloro-2-methoxy-6-[[2-(1-methylpyrazol-3-yl)ethylamino]methyl]phenol (CID 104651121) is 4-chloro-2-methoxy-6-[[2-(1-methylpyrazol-3-yl)ethylamino]methyl]phenol.
What is the SMILES notation for 4-chloro-2-methoxy-6-[[2-(1-methylpyrazol-3-yl)ethylamino]methyl]phenol?
The canonical SMILES for 4-chloro-2-methoxy-6-[[2-(1-methylpyrazol-3-yl)ethylamino]methyl]phenol is COc1cc(Cl)cc(CNCCc2ccn(C)n2)c1O.
What is the InChIKey of 4-chloro-2-methoxy-6-[[2-(1-methylpyrazol-3-yl)ethylamino]methyl]phenol?
The InChIKey is ULNIGMOAPMDPAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O2/c1-18-6-4-12(17-18)3-5-16-9-10-7-11(15)8-13(20-2)14(10)19/h4,6-8,16,19H,3,5,9H2,1-2H3.
What are the key properties of 4-chloro-2-methoxy-6-[[2-(1-methylpyrazol-3-yl)ethylamino]methyl]phenol?
4-chloro-2-methoxy-6-[[2-(1-methylpyrazol-3-yl)ethylamino]methyl]phenol has a molecular weight of 295.77 g/mol, XLogP of 2.12, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-methoxy-6-[[2-(1-methylpyrazol-3-yl)ethylamino]methyl]phenol is sourced from PubChem (CID 104651121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).