2-chloro-6-[[(3-ethyl-1-methylpyrazol-4-yl)methylamino]methyl]phenol

C14H18ClN3O — CID 112555032

IUPAC2-chloro-6-[[(3-ethyl-1-methylpyrazol-4-yl)methylamino]methyl]phenol
SMILESCCc1nn(C)cc1CNCc1cccc(Cl)c1O
InChIInChI=1S/C14H18ClN3O/c1-3-13-11(9-18(2)17-13)8-16-7-10-5-4-6-12(15)14(10)19/h4-6,9,16,19H,3,7-8H2,1-2H3
InChIKeyBGOURHAFJRQTBZ-UHFFFAOYSA-N
MW279.77 g/mol
LogP2.63
Rot. Bonds5

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

2-chloro-6-[[(3-ethyl-1-methylpyrazol-4-yl)methylamino]methyl]phenol (PubChem CID 112555032) has the molecular formula C14H18ClN3O and a molecular weight of 279.77 g/mol. Its IUPAC name is 2-chloro-6-[[(3-ethyl-1-methylpyrazol-4-yl)methylamino]methyl]phenol.

Molecular Properties

Compound Name2-chloro-6-[[(3-ethyl-1-methylpyrazol-4-yl)methylamino]methyl]phenol
PubChem CID112555032
Molecular FormulaC14H18ClN3O
Molecular Weight279.77 g/mol
Exact Mass279.11
IUPAC Name2-chloro-6-[[(3-ethyl-1-methylpyrazol-4-yl)methylamino]methyl]phenol
SMILESCCc1nn(C)cc1CNCc1cccc(Cl)c1O
InChIInChI=1S/C14H18ClN3O/c1-3-13-11(9-18(2)17-13)8-16-7-10-5-4-6-12(15)14(10)19/h4-6,9,16,19H,3,7-8H2,1-2H3
InChIKeyBGOURHAFJRQTBZ-UHFFFAOYSA-N
XLogP2.63
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.77
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[(3-ethyl-1-methylpyrazol-4-yl)methylamino]methyl]benzene-1,2-diol
CID 112640155
1-(2,3-dimethylphenyl)-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]methanamine
CID 112550132
3-[[(3-ethyl-1-methylpyrazol-4-yl)methylamino]methyl]phenol
CID 112549452
2-chloro-6-[[(1-methylpyrazol-4-yl)methylamino]methyl]phenol
CID 112554197
N-(2-chlorophenyl)-2-[(3-ethyl-1-methylpyrazol-4-yl)methylamino]acetamide
CID 115989688
1-(2-ethoxyphenyl)-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]methanamine
CID 115885559
2-[[(3-ethyl-1-methylpyrazol-4-yl)methylamino]methyl]-4-methylphenol
CID 112550131
1-(3-chloro-4-methoxyphenyl)-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]methanamine
CID 115885796
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1-(4-fluorophenyl)methanamine
CID 112549095
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1-(4-iodophenyl)methanamine
CID 112668872
N-[(2-chlorophenyl)methyl]-3-ethyl-1-methylpyrazol-4-amine
CID 103909171
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-1-(1-ethylpyrrol-3-yl)methanamine
CID 112668399

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[[(3-ethyl-1-methylpyrazol-4-yl)methylamino]methyl]phenol?
The IUPAC name of 2-chloro-6-[[(3-ethyl-1-methylpyrazol-4-yl)methylamino]methyl]phenol (CID 112555032) is 2-chloro-6-[[(3-ethyl-1-methylpyrazol-4-yl)methylamino]methyl]phenol.
What is the SMILES notation for 2-chloro-6-[[(3-ethyl-1-methylpyrazol-4-yl)methylamino]methyl]phenol?
The canonical SMILES for 2-chloro-6-[[(3-ethyl-1-methylpyrazol-4-yl)methylamino]methyl]phenol is CCc1nn(C)cc1CNCc1cccc(Cl)c1O.
What is the InChIKey of 2-chloro-6-[[(3-ethyl-1-methylpyrazol-4-yl)methylamino]methyl]phenol?
The InChIKey is BGOURHAFJRQTBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O/c1-3-13-11(9-18(2)17-13)8-16-7-10-5-4-6-12(15)14(10)19/h4-6,9,16,19H,3,7-8H2,1-2H3.
What are the key properties of 2-chloro-6-[[(3-ethyl-1-methylpyrazol-4-yl)methylamino]methyl]phenol?
2-chloro-6-[[(3-ethyl-1-methylpyrazol-4-yl)methylamino]methyl]phenol has a molecular weight of 279.77 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[[(3-ethyl-1-methylpyrazol-4-yl)methylamino]methyl]phenol is sourced from PubChem (CID 112555032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).