N-[[4-(difluoromethoxy)-3,5-dimethylphenyl]methyl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanamine

C18H25F2N3O — CID 78860870

IUPACN-[[4-(difluoromethoxy)-3,5-dimethylphenyl]methyl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanamine
SMILESCc1cc(CNCCc2c(C)nn(C)c2C)cc(C)c1OC(F)F
InChIInChI=1S/C18H25F2N3O/c1-11-8-15(9-12(2)17(11)24-18(19)20)10-21-7-6-16-13(3)22-23(5)14(16)4/h8-9,18,21H,6-7,10H2,1-5H3
InChIKeyNJSXKWBSICVOTB-UHFFFAOYSA-N
MW337.41 g/mol
LogP3.59
Rot. Bonds7

About N-[[4-(difluoromethoxy)-3,5-dimethylphenyl]methyl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanamine

N-[[4-(difluoromethoxy)-3,5-dimethylphenyl]methyl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanamine (PubChem CID 78860870) has the molecular formula C18H25F2N3O and a molecular weight of 337.41 g/mol. Its IUPAC name is N-[[4-(difluoromethoxy)-3,5-dimethylphenyl]methyl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanamine.

Molecular Properties

Compound NameN-[[4-(difluoromethoxy)-3,5-dimethylphenyl]methyl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanamine
PubChem CID78860870
Molecular FormulaC18H25F2N3O
Molecular Weight337.41 g/mol
Exact Mass337.20
IUPAC NameN-[[4-(difluoromethoxy)-3,5-dimethylphenyl]methyl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanamine
SMILESCc1cc(CNCCc2c(C)nn(C)c2C)cc(C)c1OC(F)F
InChIInChI=1S/C18H25F2N3O/c1-11-8-15(9-12(2)17(11)24-18(19)20)10-21-7-6-16-13(3)22-23(5)14(16)4/h8-9,18,21H,6-7,10H2,1-5H3
InChIKeyNJSXKWBSICVOTB-UHFFFAOYSA-N
XLogP3.59
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.41
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(2,4,5-trimethoxyphenyl)methyl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanamine
CID 86931343
N-[(3-methylthiophen-2-yl)methyl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanamine
CID 78860782
N-[(2,3-dimethylphenyl)methyl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanamine
CID 86812510
N-[(4-imidazol-1-ylphenyl)methyl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanamine
CID 78860403
N-[[4-(difluoromethoxy)-3,5-dimethylphenyl]methyl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-amine
CID 78871372
N-[[2-(trifluoromethyl)phenyl]methyl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanamine
CID 86931345
1-(4-bromo-3-methylphenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine
CID 79174504
2,2-difluoro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]ethanamine
CID 78958688
N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]aniline
CID 63104702
N-[[4-(difluoromethoxy)-3,5-dimethylphenyl]methyl]-1-[3-(difluoromethoxy)-4-methoxyphenyl]methanamine
CID 78870383
N-[(6-chloroquinolin-8-yl)methyl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanamine
CID 71916752
1-(3-propan-2-yloxyphenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine
CID 112730009

Frequently Asked Questions

What is the IUPAC name of N-[[4-(difluoromethoxy)-3,5-dimethylphenyl]methyl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanamine?
The IUPAC name of N-[[4-(difluoromethoxy)-3,5-dimethylphenyl]methyl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanamine (CID 78860870) is N-[[4-(difluoromethoxy)-3,5-dimethylphenyl]methyl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanamine.
What is the SMILES notation for N-[[4-(difluoromethoxy)-3,5-dimethylphenyl]methyl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanamine?
The canonical SMILES for N-[[4-(difluoromethoxy)-3,5-dimethylphenyl]methyl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanamine is Cc1cc(CNCCc2c(C)nn(C)c2C)cc(C)c1OC(F)F.
What is the InChIKey of N-[[4-(difluoromethoxy)-3,5-dimethylphenyl]methyl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanamine?
The InChIKey is NJSXKWBSICVOTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F2N3O/c1-11-8-15(9-12(2)17(11)24-18(19)20)10-21-7-6-16-13(3)22-23(5)14(16)4/h8-9,18,21H,6-7,10H2,1-5H3.
What are the key properties of N-[[4-(difluoromethoxy)-3,5-dimethylphenyl]methyl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanamine?
N-[[4-(difluoromethoxy)-3,5-dimethylphenyl]methyl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanamine has a molecular weight of 337.41 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(difluoromethoxy)-3,5-dimethylphenyl]methyl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanamine is sourced from PubChem (CID 78860870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).