N-ethyl-1-(2-fluoro-4-methoxyphenyl)-3-(1-methylpyrazol-4-yl)propan-1-amine

C16H22FN3O — CID 103011751

IUPACN-ethyl-1-(2-fluoro-4-methoxyphenyl)-3-(1-methylpyrazol-4-yl)propan-1-amine
SMILESCCNC(CCc1cnn(C)c1)c1ccc(OC)cc1F
InChIInChI=1S/C16H22FN3O/c1-4-18-16(8-5-12-10-19-20(2)11-12)14-7-6-13(21-3)9-15(14)17/h6-7,9-11,16,18H,4-5,8H2,1-3H3
InChIKeyYKQHPWFXMYTXDI-UHFFFAOYSA-N
MW291.37 g/mol
LogP2.85
Rot. Bonds7

About N-ethyl-1-(2-fluoro-4-methoxyphenyl)-3-(1-methylpyrazol-4-yl)propan-1-amine

N-ethyl-1-(2-fluoro-4-methoxyphenyl)-3-(1-methylpyrazol-4-yl)propan-1-amine (PubChem CID 103011751) has the molecular formula C16H22FN3O and a molecular weight of 291.37 g/mol. Its IUPAC name is N-ethyl-1-(2-fluoro-4-methoxyphenyl)-3-(1-methylpyrazol-4-yl)propan-1-amine.

Molecular Properties

Compound NameN-ethyl-1-(2-fluoro-4-methoxyphenyl)-3-(1-methylpyrazol-4-yl)propan-1-amine
PubChem CID103011751
Molecular FormulaC16H22FN3O
Molecular Weight291.37 g/mol
Exact Mass291.17
IUPAC NameN-ethyl-1-(2-fluoro-4-methoxyphenyl)-3-(1-methylpyrazol-4-yl)propan-1-amine
SMILESCCNC(CCc1cnn(C)c1)c1ccc(OC)cc1F
InChIInChI=1S/C16H22FN3O/c1-4-18-16(8-5-12-10-19-20(2)11-12)14-7-6-13(21-3)9-15(14)17/h6-7,9-11,16,18H,4-5,8H2,1-3H3
InChIKeyYKQHPWFXMYTXDI-UHFFFAOYSA-N
XLogP2.85
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-fluoro-4-methoxyphenyl)-N-methyl-2-(1-methylpyrazol-4-yl)ethanamine
CID 81305139
N-ethyl-1-(4-fluoro-2-methylphenyl)-3-(1-methylpyrazol-4-yl)propan-1-amine
CID 103011734
N-[(2-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]ethanamine
CID 81304751
1-(2-fluoro-4-methoxyphenyl)-2-(1-methylpyrazol-4-yl)ethanol
CID 81304810
1-(2,4-difluorophenyl)-N-methyl-3-(1-methylpyrazol-4-yl)propan-1-amine
CID 103010034
N-ethyl-1-(2-fluoro-4-methoxyphenyl)-3-methoxybutan-1-amine
CID 103395819
3-cyclopentyl-N-ethyl-1-(2-fluoro-4-methoxyphenyl)propan-1-amine
CID 43561458
N-ethyl-3-(1-methylpyrazol-4-yl)-1-(4-methylthiophen-3-yl)propan-1-amine
CID 103011526
N-ethyl-4-ethylsulfonyl-1-(2-fluoro-4-methoxyphenyl)butan-1-amine
CID 81301655
N,3-diethyl-1-(2-fluoro-4-methoxyphenyl)pentan-1-amine
CID 82922285
5-methoxy-2-[1-[2-(1-methylpyrazol-4-yl)ethylamino]ethyl]phenol
CID 80682269
N-ethyl-1-(3-ethyl-6-methylpyridazin-4-yl)-3-(1-methylpyrazol-4-yl)propan-1-amine
CID 103030235

Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-(2-fluoro-4-methoxyphenyl)-3-(1-methylpyrazol-4-yl)propan-1-amine?
The IUPAC name of N-ethyl-1-(2-fluoro-4-methoxyphenyl)-3-(1-methylpyrazol-4-yl)propan-1-amine (CID 103011751) is N-ethyl-1-(2-fluoro-4-methoxyphenyl)-3-(1-methylpyrazol-4-yl)propan-1-amine.
What is the SMILES notation for N-ethyl-1-(2-fluoro-4-methoxyphenyl)-3-(1-methylpyrazol-4-yl)propan-1-amine?
The canonical SMILES for N-ethyl-1-(2-fluoro-4-methoxyphenyl)-3-(1-methylpyrazol-4-yl)propan-1-amine is CCNC(CCc1cnn(C)c1)c1ccc(OC)cc1F.
What is the InChIKey of N-ethyl-1-(2-fluoro-4-methoxyphenyl)-3-(1-methylpyrazol-4-yl)propan-1-amine?
The InChIKey is YKQHPWFXMYTXDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN3O/c1-4-18-16(8-5-12-10-19-20(2)11-12)14-7-6-13(21-3)9-15(14)17/h6-7,9-11,16,18H,4-5,8H2,1-3H3.
What are the key properties of N-ethyl-1-(2-fluoro-4-methoxyphenyl)-3-(1-methylpyrazol-4-yl)propan-1-amine?
N-ethyl-1-(2-fluoro-4-methoxyphenyl)-3-(1-methylpyrazol-4-yl)propan-1-amine has a molecular weight of 291.37 g/mol, XLogP of 2.85, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-(2-fluoro-4-methoxyphenyl)-3-(1-methylpyrazol-4-yl)propan-1-amine is sourced from PubChem (CID 103011751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).