N-[(3-fluoro-4-methylphenyl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine

C14H18FN3 — CID 104626984

IUPACN-[(3-fluoro-4-methylphenyl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine
SMILESCc1ccc(CNCCc2ccn(C)n2)cc1F
InChIInChI=1S/C14H18FN3/c1-11-3-4-12(9-14(11)15)10-16-7-5-13-6-8-18(2)17-13/h3-4,6,8-9,16H,5,7,10H2,1-2H3
InChIKeyFAWNTSAKIAWUSW-UHFFFAOYSA-N
MW247.32 g/mol
LogP2.20
Rot. Bonds5

About N-[(3-fluoro-4-methylphenyl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine

N-[(3-fluoro-4-methylphenyl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine (PubChem CID 104626984) has the molecular formula C14H18FN3 and a molecular weight of 247.32 g/mol. Its IUPAC name is N-[(3-fluoro-4-methylphenyl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine.

Molecular Properties

Compound NameN-[(3-fluoro-4-methylphenyl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine
PubChem CID104626984
Molecular FormulaC14H18FN3
Molecular Weight247.32 g/mol
Exact Mass247.15
IUPAC NameN-[(3-fluoro-4-methylphenyl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine
SMILESCc1ccc(CNCCc2ccn(C)n2)cc1F
InChIInChI=1S/C14H18FN3/c1-11-3-4-12(9-14(11)15)10-16-7-5-13-6-8-18(2)17-13/h3-4,6,8-9,16H,5,7,10H2,1-2H3
InChIKeyFAWNTSAKIAWUSW-UHFFFAOYSA-N
XLogP2.20
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(3-fluoro-4-nitrophenyl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine
CID 106104745
N-[(4-methylphenyl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine
CID 104626931
2-(1-methylpyrazol-3-yl)-N-[(2,4,5-trimethylphenyl)methyl]ethanamine
CID 104627051
N-[(4-chloro-2-methylphenyl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine
CID 113461526
N-[(3,5-dimethoxyphenyl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine
CID 104626842
N-(furan-3-ylmethyl)-2-(1-methylpyrazol-3-yl)ethanamine
CID 104626797
2-(1-methylpyrazol-3-yl)-N-[(4-propan-2-yloxyphenyl)methyl]ethanamine
CID 104626899
N-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(3-fluoro-4-methylphenyl)methanamine
CID 112705206
N-[(5-methylfuran-2-yl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine
CID 104627021
2-(1-methylpyrazol-3-yl)-N-[(6-methyl-2-pyridinyl)methyl]ethanamine
CID 114143921
N-[(2-ethyl-5-methylpyrazol-3-yl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine
CID 106104735
2-[4-[[2-(1-methylpyrazol-3-yl)ethylamino]methyl]phenyl]propanoic acid
CID 106105581

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluoro-4-methylphenyl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine?
The IUPAC name of N-[(3-fluoro-4-methylphenyl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine (CID 104626984) is N-[(3-fluoro-4-methylphenyl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine.
What is the SMILES notation for N-[(3-fluoro-4-methylphenyl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine?
The canonical SMILES for N-[(3-fluoro-4-methylphenyl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine is Cc1ccc(CNCCc2ccn(C)n2)cc1F.
What is the InChIKey of N-[(3-fluoro-4-methylphenyl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine?
The InChIKey is FAWNTSAKIAWUSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3/c1-11-3-4-12(9-14(11)15)10-16-7-5-13-6-8-18(2)17-13/h3-4,6,8-9,16H,5,7,10H2,1-2H3.
What are the key properties of N-[(3-fluoro-4-methylphenyl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine?
N-[(3-fluoro-4-methylphenyl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine has a molecular weight of 247.32 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluoro-4-methylphenyl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine is sourced from PubChem (CID 104626984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).