N-[(3,4-dimethylphenyl)-(1-propylpyrazol-4-yl)methyl]ethanamine

C17H25N3 — CID 115807966

IUPACN-[(3,4-dimethylphenyl)-(1-propylpyrazol-4-yl)methyl]ethanamine
SMILESCCCn1cc(C(NCC)c2ccc(C)c(C)c2)cn1
InChIInChI=1S/C17H25N3/c1-5-9-20-12-16(11-19-20)17(18-6-2)15-8-7-13(3)14(4)10-15/h7-8,10-12,17-18H,5-6,9H2,1-4H3
InChIKeyMECMKZBFSCNXAO-UHFFFAOYSA-N
MW271.41 g/mol
LogP3.61
Rot. Bonds6

About N-[(3,4-dimethylphenyl)-(1-propylpyrazol-4-yl)methyl]ethanamine

N-[(3,4-dimethylphenyl)-(1-propylpyrazol-4-yl)methyl]ethanamine (PubChem CID 115807966) has the molecular formula C17H25N3 and a molecular weight of 271.41 g/mol. Its IUPAC name is N-[(3,4-dimethylphenyl)-(1-propylpyrazol-4-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(3,4-dimethylphenyl)-(1-propylpyrazol-4-yl)methyl]ethanamine
PubChem CID115807966
Molecular FormulaC17H25N3
Molecular Weight271.41 g/mol
Exact Mass271.20
IUPAC NameN-[(3,4-dimethylphenyl)-(1-propylpyrazol-4-yl)methyl]ethanamine
SMILESCCCn1cc(C(NCC)c2ccc(C)c(C)c2)cn1
InChIInChI=1S/C17H25N3/c1-5-9-20-12-16(11-19-20)17(18-6-2)15-8-7-13(3)14(4)10-15/h7-8,10-12,17-18H,5-6,9H2,1-4H3
InChIKeyMECMKZBFSCNXAO-UHFFFAOYSA-N
XLogP3.61
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.41
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-chloro-4-methylphenyl)-(1-propylpyrazol-4-yl)methyl]ethanamine
CID 115808119
N-[(4-chloro-3-methylphenyl)-(1-ethylpyrazol-4-yl)methyl]ethanamine
CID 115816140
1-(3-bromo-4-methylphenyl)-N-methyl-1-(1-propylpyrazol-4-yl)methanamine
CID 115807987
N-[(1-propylpyrazol-4-yl)-(2,4,5-trimethylfuran-3-yl)methyl]ethanamine
CID 115807097
[(3,4-dimethylphenyl)-(1-ethylpyrazol-4-yl)methyl]hydrazine
CID 105289747
N-[(5-bromo-4-methylthiophen-2-yl)-(1-propylpyrazol-4-yl)methyl]ethanamine
CID 115807132
2-(2,5-dimethylphenyl)-N-ethyl-1-(1-propylpyrazol-4-yl)ethanamine
CID 115807276
N-[(3,4-dimethylphenyl)-(3-propyltriazol-4-yl)methyl]ethanamine
CID 105038808
N-[(5-bromo-2-fluorophenyl)-(1-propylpyrazol-4-yl)methyl]ethanamine
CID 114894914
N-[(3-bromo-4-fluorophenyl)-(1-propylpyrazol-4-yl)methyl]propan-1-amine
CID 82788217
N-[(3,4-dimethylphenyl)-(4-methylphenyl)methyl]ethanamine
CID 43488020
N-[(2,5-dichlorophenyl)-(1-propylpyrazol-4-yl)methyl]ethanamine
CID 115807598

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethylphenyl)-(1-propylpyrazol-4-yl)methyl]ethanamine?
The IUPAC name of N-[(3,4-dimethylphenyl)-(1-propylpyrazol-4-yl)methyl]ethanamine (CID 115807966) is N-[(3,4-dimethylphenyl)-(1-propylpyrazol-4-yl)methyl]ethanamine.
What is the SMILES notation for N-[(3,4-dimethylphenyl)-(1-propylpyrazol-4-yl)methyl]ethanamine?
The canonical SMILES for N-[(3,4-dimethylphenyl)-(1-propylpyrazol-4-yl)methyl]ethanamine is CCCn1cc(C(NCC)c2ccc(C)c(C)c2)cn1.
What is the InChIKey of N-[(3,4-dimethylphenyl)-(1-propylpyrazol-4-yl)methyl]ethanamine?
The InChIKey is MECMKZBFSCNXAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3/c1-5-9-20-12-16(11-19-20)17(18-6-2)15-8-7-13(3)14(4)10-15/h7-8,10-12,17-18H,5-6,9H2,1-4H3.
What are the key properties of N-[(3,4-dimethylphenyl)-(1-propylpyrazol-4-yl)methyl]ethanamine?
N-[(3,4-dimethylphenyl)-(1-propylpyrazol-4-yl)methyl]ethanamine has a molecular weight of 271.41 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethylphenyl)-(1-propylpyrazol-4-yl)methyl]ethanamine is sourced from PubChem (CID 115807966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).