[3-chloro-4-[(1-ethylpyrazol-4-yl)oxymethyl]phenyl]methanamine

C13H16ClN3O — CID 102663627

IUPAC[3-chloro-4-[(1-ethylpyrazol-4-yl)oxymethyl]phenyl]methanamine
SMILESCCn1cc(OCc2ccc(CN)cc2Cl)cn1
InChIInChI=1S/C13H16ClN3O/c1-2-17-8-12(7-16-17)18-9-11-4-3-10(6-15)5-13(11)14/h3-5,7-8H,2,6,9,15H2,1H3
InChIKeyDKFKTIYGTPUKJU-UHFFFAOYSA-N
MW265.74 g/mol
LogP2.59
Rot. Bonds5

About [3-chloro-4-[(1-ethylpyrazol-4-yl)oxymethyl]phenyl]methanamine

[3-chloro-4-[(1-ethylpyrazol-4-yl)oxymethyl]phenyl]methanamine (PubChem CID 102663627) has the molecular formula C13H16ClN3O and a molecular weight of 265.74 g/mol. Its IUPAC name is [3-chloro-4-[(1-ethylpyrazol-4-yl)oxymethyl]phenyl]methanamine.

Molecular Properties

Compound Name[3-chloro-4-[(1-ethylpyrazol-4-yl)oxymethyl]phenyl]methanamine
PubChem CID102663627
Molecular FormulaC13H16ClN3O
Molecular Weight265.74 g/mol
Exact Mass265.10
IUPAC Name[3-chloro-4-[(1-ethylpyrazol-4-yl)oxymethyl]phenyl]methanamine
SMILESCCn1cc(OCc2ccc(CN)cc2Cl)cn1
InChIInChI=1S/C13H16ClN3O/c1-2-17-8-12(7-16-17)18-9-11-4-3-10(6-15)5-13(11)14/h3-5,7-8H,2,6,9,15H2,1H3
InChIKeyDKFKTIYGTPUKJU-UHFFFAOYSA-N
XLogP2.59
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.74
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-bromo-4-[(1-ethylpyrazol-4-yl)oxymethyl]phenyl]methanamine
CID 102774129
[2-chloro-4-[(1-ethylpyrazol-4-yl)methoxy]phenyl]methanamine
CID 102723760
[3-chloro-4-[(3,5-dimethylphenoxy)methyl]phenyl]methanamine
CID 102663465
4-[[4-(aminomethyl)-2-chlorophenyl]methoxy]aniline
CID 169243522
[4-[(4-ethoxypyrazol-1-yl)methyl]-3-methylphenyl]methanamine
CID 114273801
3-chloro-4-[(1-propylpyrazol-4-yl)oxymethyl]benzamide
CID 102670696
1-ethyl-4-[(1-ethylpyrazol-4-yl)methoxy]pyrazole
CID 116804612
4-[(2-bromophenyl)methoxy]-1-ethylpyrazole
CID 116804675
[3-chloro-4-[(4-iodopyrazol-1-yl)methyl]phenyl]methanamine
CID 102663301
3-[[4-(aminomethyl)-2-chlorophenyl]methoxy]-N,N-dimethylaniline
CID 102663561
[3-chloro-4-(1-ethylpyrazol-4-yl)oxyphenyl]methanol
CID 116801961
[3-[[4-(aminomethyl)-2-chlorophenyl]methoxy]phenyl]methanol
CID 102663566

Frequently Asked Questions

What is the IUPAC name of [3-chloro-4-[(1-ethylpyrazol-4-yl)oxymethyl]phenyl]methanamine?
The IUPAC name of [3-chloro-4-[(1-ethylpyrazol-4-yl)oxymethyl]phenyl]methanamine (CID 102663627) is [3-chloro-4-[(1-ethylpyrazol-4-yl)oxymethyl]phenyl]methanamine.
What is the SMILES notation for [3-chloro-4-[(1-ethylpyrazol-4-yl)oxymethyl]phenyl]methanamine?
The canonical SMILES for [3-chloro-4-[(1-ethylpyrazol-4-yl)oxymethyl]phenyl]methanamine is CCn1cc(OCc2ccc(CN)cc2Cl)cn1.
What is the InChIKey of [3-chloro-4-[(1-ethylpyrazol-4-yl)oxymethyl]phenyl]methanamine?
The InChIKey is DKFKTIYGTPUKJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O/c1-2-17-8-12(7-16-17)18-9-11-4-3-10(6-15)5-13(11)14/h3-5,7-8H,2,6,9,15H2,1H3.
What are the key properties of [3-chloro-4-[(1-ethylpyrazol-4-yl)oxymethyl]phenyl]methanamine?
[3-chloro-4-[(1-ethylpyrazol-4-yl)oxymethyl]phenyl]methanamine has a molecular weight of 265.74 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-4-[(1-ethylpyrazol-4-yl)oxymethyl]phenyl]methanamine is sourced from PubChem (CID 102663627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).