2-(3-chlorophenoxy)-N-methyl-N-[(1-propan-2-ylpyrazol-4-yl)methyl]ethanamine

C16H22ClN3O — CID 131934164

IUPAC2-(3-chlorophenoxy)-N-methyl-N-[(1-propan-2-ylpyrazol-4-yl)methyl]ethanamine
SMILESCC(C)n1cc(CN(C)CCOc2cccc(Cl)c2)cn1
InChIInChI=1S/C16H22ClN3O/c1-13(2)20-12-14(10-18-20)11-19(3)7-8-21-16-6-4-5-15(17)9-16/h4-6,9-10,12-13H,7-8,11H2,1-3H3
InChIKeyNROLKMQMFKGBHG-UHFFFAOYSA-N
MW307.82 g/mol
LogP3.63
Rot. Bonds7

About 2-(3-chlorophenoxy)-N-methyl-N-[(1-propan-2-ylpyrazol-4-yl)methyl]ethanamine

2-(3-chlorophenoxy)-N-methyl-N-[(1-propan-2-ylpyrazol-4-yl)methyl]ethanamine (PubChem CID 131934164) has the molecular formula C16H22ClN3O and a molecular weight of 307.82 g/mol. Its IUPAC name is 2-(3-chlorophenoxy)-N-methyl-N-[(1-propan-2-ylpyrazol-4-yl)methyl]ethanamine.

Molecular Properties

Compound Name2-(3-chlorophenoxy)-N-methyl-N-[(1-propan-2-ylpyrazol-4-yl)methyl]ethanamine
PubChem CID131934164
Molecular FormulaC16H22ClN3O
Molecular Weight307.82 g/mol
Exact Mass307.15
IUPAC Name2-(3-chlorophenoxy)-N-methyl-N-[(1-propan-2-ylpyrazol-4-yl)methyl]ethanamine
SMILESCC(C)n1cc(CN(C)CCOc2cccc(Cl)c2)cn1
InChIInChI=1S/C16H22ClN3O/c1-13(2)20-12-14(10-18-20)11-19(3)7-8-21-16-6-4-5-15(17)9-16/h4-6,9-10,12-13H,7-8,11H2,1-3H3
InChIKeyNROLKMQMFKGBHG-UHFFFAOYSA-N
XLogP3.63
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.82
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-chlorophenoxy)-N-methyl-N-[(2-propan-2-ylpyrimidin-5-yl)methyl]ethanamine
CID 131891193
2-(3-chlorophenoxy)-N-[(6-chloro-3-pyridinyl)methyl]-N-methylethanamine
CID 55537534
3-[2-[(3-chlorophenyl)methyl-methylamino]ethoxy]aniline
CID 61413705
methyl 5-[[2-(3-chlorophenoxy)ethyl-methylamino]methyl]furan-2-carboxylate
CID 55431674
N-[2-(3-chlorophenoxy)ethyl]-N-methyl-2-pyridin-3-ylethanamine
CID 75421045
N,N-dimethyl-2-(1-propan-2-ylpyrazol-4-yl)oxyethanamine
CID 116805301
3-[3-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]propoxy]aniline
CID 61438287
4-[(4-chlorophenyl)methoxy]-1-propan-2-ylpyrazole
CID 116805404
4-chloro-1-[2-(3-chlorophenoxy)ethyl]pyrazole
CID 52731677
3-[2-[(4-ethylphenyl)methyl-methylamino]ethoxy]aniline
CID 43587259
3-chloro-N-[2-(3-chlorophenoxy)ethyl]-N,2-dimethylpropanamide
CID 55110390
4-(3-phenoxypropoxy)-1-propan-2-ylpyrazole
CID 116805200

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenoxy)-N-methyl-N-[(1-propan-2-ylpyrazol-4-yl)methyl]ethanamine?
The IUPAC name of 2-(3-chlorophenoxy)-N-methyl-N-[(1-propan-2-ylpyrazol-4-yl)methyl]ethanamine (CID 131934164) is 2-(3-chlorophenoxy)-N-methyl-N-[(1-propan-2-ylpyrazol-4-yl)methyl]ethanamine.
What is the SMILES notation for 2-(3-chlorophenoxy)-N-methyl-N-[(1-propan-2-ylpyrazol-4-yl)methyl]ethanamine?
The canonical SMILES for 2-(3-chlorophenoxy)-N-methyl-N-[(1-propan-2-ylpyrazol-4-yl)methyl]ethanamine is CC(C)n1cc(CN(C)CCOc2cccc(Cl)c2)cn1.
What is the InChIKey of 2-(3-chlorophenoxy)-N-methyl-N-[(1-propan-2-ylpyrazol-4-yl)methyl]ethanamine?
The InChIKey is NROLKMQMFKGBHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3O/c1-13(2)20-12-14(10-18-20)11-19(3)7-8-21-16-6-4-5-15(17)9-16/h4-6,9-10,12-13H,7-8,11H2,1-3H3.
What are the key properties of 2-(3-chlorophenoxy)-N-methyl-N-[(1-propan-2-ylpyrazol-4-yl)methyl]ethanamine?
2-(3-chlorophenoxy)-N-methyl-N-[(1-propan-2-ylpyrazol-4-yl)methyl]ethanamine has a molecular weight of 307.82 g/mol, XLogP of 3.63, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenoxy)-N-methyl-N-[(1-propan-2-ylpyrazol-4-yl)methyl]ethanamine is sourced from PubChem (CID 131934164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).