3-(chloromethyl)-4-ethoxy-N-[(1-propan-2-ylpyrazol-3-yl)methyl]aniline

C16H22ClN3O — CID 65025092

IUPAC3-(chloromethyl)-4-ethoxy-N-[(1-propan-2-ylpyrazol-3-yl)methyl]aniline
SMILESCCOc1ccc(NCc2ccn(C(C)C)n2)cc1CCl
InChIInChI=1S/C16H22ClN3O/c1-4-21-16-6-5-14(9-13(16)10-17)18-11-15-7-8-20(19-15)12(2)3/h5-9,12,18H,4,10-11H2,1-3H3
InChIKeyZARCTUAWVRLDPX-UHFFFAOYSA-N
MW307.83 g/mol
LogP4.21
Rot. Bonds7

About 3-(chloromethyl)-4-ethoxy-N-[(1-propan-2-ylpyrazol-3-yl)methyl]aniline

3-(chloromethyl)-4-ethoxy-N-[(1-propan-2-ylpyrazol-3-yl)methyl]aniline (PubChem CID 65025092) has the molecular formula C16H22ClN3O and a molecular weight of 307.83 g/mol. Its IUPAC name is 3-(chloromethyl)-4-ethoxy-N-[(1-propan-2-ylpyrazol-3-yl)methyl]aniline.

Molecular Properties

Compound Name3-(chloromethyl)-4-ethoxy-N-[(1-propan-2-ylpyrazol-3-yl)methyl]aniline
PubChem CID65025092
Molecular FormulaC16H22ClN3O
Molecular Weight307.83 g/mol
Exact Mass307.15
IUPAC Name3-(chloromethyl)-4-ethoxy-N-[(1-propan-2-ylpyrazol-3-yl)methyl]aniline
SMILESCCOc1ccc(NCc2ccn(C(C)C)n2)cc1CCl
InChIInChI=1S/C16H22ClN3O/c1-4-21-16-6-5-14(9-13(16)10-17)18-11-15-7-8-20(19-15)12(2)3/h5-9,12,18H,4,10-11H2,1-3H3
InChIKeyZARCTUAWVRLDPX-UHFFFAOYSA-N
XLogP4.21
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.83
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-[[2-(chloromethyl)-4-fluorophenoxy]methyl]-1-propan-2-ylpyrazole
CID 107698895
4-fluoro-3-methoxy-N-[(1-propan-2-ylpyrazol-3-yl)methyl]aniline
CID 114839543
N-[(4-bromophenyl)methyl]-3-(chloromethyl)-4-ethoxyaniline
CID 65025250
4-bromo-3-chloro-N-[(1-propan-2-ylpyrazol-3-yl)methyl]aniline
CID 103823368
3-(chloromethyl)-4-ethoxy-N-(2-fluoroethyl)aniline
CID 80696118
3-(chloromethyl)-4-ethoxy-N-(1,3-thiazol-5-ylmethyl)aniline
CID 112644384
3-[[2-(chloromethyl)phenoxy]methyl]-1-propan-2-ylpyrazole
CID 64772203
3-(chloromethyl)-N-[(2,5-dimethylphenyl)methyl]-4-ethoxyaniline
CID 65024656
N-butyl-3-(chloromethyl)-4-ethoxyaniline
CID 65024868
4-propan-2-yl-N-[(1-propan-2-ylpyrazol-3-yl)methyl]aniline
CID 64773415
4-ethoxy-3-fluoro-N-[(1-methylpyrazol-3-yl)methyl]aniline
CID 115743252
3-bromo-4-iodo-N-[(1-propan-2-ylpyrazol-3-yl)methyl]aniline
CID 113242506

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-4-ethoxy-N-[(1-propan-2-ylpyrazol-3-yl)methyl]aniline?
The IUPAC name of 3-(chloromethyl)-4-ethoxy-N-[(1-propan-2-ylpyrazol-3-yl)methyl]aniline (CID 65025092) is 3-(chloromethyl)-4-ethoxy-N-[(1-propan-2-ylpyrazol-3-yl)methyl]aniline.
What is the SMILES notation for 3-(chloromethyl)-4-ethoxy-N-[(1-propan-2-ylpyrazol-3-yl)methyl]aniline?
The canonical SMILES for 3-(chloromethyl)-4-ethoxy-N-[(1-propan-2-ylpyrazol-3-yl)methyl]aniline is CCOc1ccc(NCc2ccn(C(C)C)n2)cc1CCl.
What is the InChIKey of 3-(chloromethyl)-4-ethoxy-N-[(1-propan-2-ylpyrazol-3-yl)methyl]aniline?
The InChIKey is ZARCTUAWVRLDPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3O/c1-4-21-16-6-5-14(9-13(16)10-17)18-11-15-7-8-20(19-15)12(2)3/h5-9,12,18H,4,10-11H2,1-3H3.
What are the key properties of 3-(chloromethyl)-4-ethoxy-N-[(1-propan-2-ylpyrazol-3-yl)methyl]aniline?
3-(chloromethyl)-4-ethoxy-N-[(1-propan-2-ylpyrazol-3-yl)methyl]aniline has a molecular weight of 307.83 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-4-ethoxy-N-[(1-propan-2-ylpyrazol-3-yl)methyl]aniline is sourced from PubChem (CID 65025092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).