N-[(3-chloro-4-methylphenyl)-(1-propylpyrazol-4-yl)methyl]ethanamine

C16H22ClN3 — CID 115808119

IUPACN-[(3-chloro-4-methylphenyl)-(1-propylpyrazol-4-yl)methyl]ethanamine
SMILESCCCn1cc(C(NCC)c2ccc(C)c(Cl)c2)cn1
InChIInChI=1S/C16H22ClN3/c1-4-8-20-11-14(10-19-20)16(18-5-2)13-7-6-12(3)15(17)9-13/h6-7,9-11,16,18H,4-5,8H2,1-3H3
InChIKeyFEYYOWVIIVDUDR-UHFFFAOYSA-N
MW291.83 g/mol
LogP3.95
Rot. Bonds6

About N-[(3-chloro-4-methylphenyl)-(1-propylpyrazol-4-yl)methyl]ethanamine

N-[(3-chloro-4-methylphenyl)-(1-propylpyrazol-4-yl)methyl]ethanamine (PubChem CID 115808119) has the molecular formula C16H22ClN3 and a molecular weight of 291.83 g/mol. Its IUPAC name is N-[(3-chloro-4-methylphenyl)-(1-propylpyrazol-4-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(3-chloro-4-methylphenyl)-(1-propylpyrazol-4-yl)methyl]ethanamine
PubChem CID115808119
Molecular FormulaC16H22ClN3
Molecular Weight291.83 g/mol
Exact Mass291.15
IUPAC NameN-[(3-chloro-4-methylphenyl)-(1-propylpyrazol-4-yl)methyl]ethanamine
SMILESCCCn1cc(C(NCC)c2ccc(C)c(Cl)c2)cn1
InChIInChI=1S/C16H22ClN3/c1-4-8-20-11-14(10-19-20)16(18-5-2)13-7-6-12(3)15(17)9-13/h6-7,9-11,16,18H,4-5,8H2,1-3H3
InChIKeyFEYYOWVIIVDUDR-UHFFFAOYSA-N
XLogP3.95
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.83
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3,4-dimethylphenyl)-(1-propylpyrazol-4-yl)methyl]ethanamine
CID 115807966
N-[(4-chloro-3-methylphenyl)-(1-ethylpyrazol-4-yl)methyl]ethanamine
CID 115816140
N-[(2,5-dichlorophenyl)-(1-propylpyrazol-4-yl)methyl]ethanamine
CID 115807598
N-[(3-chloro-4-methylphenyl)-(4-propylphenyl)methyl]ethanamine
CID 63508480
N-[(3-chloro-4-methylphenyl)-(4-chloro-3-methylphenyl)methyl]ethanamine
CID 107562052
N-[(3-chloro-4-methylphenyl)-(3-methylimidazol-4-yl)methyl]ethanamine
CID 107560646
1-(3-bromo-4-methylphenyl)-N-methyl-1-(1-propylpyrazol-4-yl)methanamine
CID 115807987
N-[(3-chloro-4-methylphenyl)-(2-ethylpyrazol-3-yl)methyl]ethanamine
CID 115858232
N-[(1-propylpyrazol-4-yl)-(2,4,5-trimethylfuran-3-yl)methyl]ethanamine
CID 115807097
N-[(3-chloro-4-iodophenyl)-(3-chloro-4-methylphenyl)methyl]ethanamine
CID 107561723
N-[(3-chloro-4-methylphenyl)-(2,5-dimethylpyrazol-3-yl)methyl]ethanamine
CID 107561717
2-(2,5-dimethylphenyl)-N-ethyl-1-(1-propylpyrazol-4-yl)ethanamine
CID 115807276

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-methylphenyl)-(1-propylpyrazol-4-yl)methyl]ethanamine?
The IUPAC name of N-[(3-chloro-4-methylphenyl)-(1-propylpyrazol-4-yl)methyl]ethanamine (CID 115808119) is N-[(3-chloro-4-methylphenyl)-(1-propylpyrazol-4-yl)methyl]ethanamine.
What is the SMILES notation for N-[(3-chloro-4-methylphenyl)-(1-propylpyrazol-4-yl)methyl]ethanamine?
The canonical SMILES for N-[(3-chloro-4-methylphenyl)-(1-propylpyrazol-4-yl)methyl]ethanamine is CCCn1cc(C(NCC)c2ccc(C)c(Cl)c2)cn1.
What is the InChIKey of N-[(3-chloro-4-methylphenyl)-(1-propylpyrazol-4-yl)methyl]ethanamine?
The InChIKey is FEYYOWVIIVDUDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3/c1-4-8-20-11-14(10-19-20)16(18-5-2)13-7-6-12(3)15(17)9-13/h6-7,9-11,16,18H,4-5,8H2,1-3H3.
What are the key properties of N-[(3-chloro-4-methylphenyl)-(1-propylpyrazol-4-yl)methyl]ethanamine?
N-[(3-chloro-4-methylphenyl)-(1-propylpyrazol-4-yl)methyl]ethanamine has a molecular weight of 291.83 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-methylphenyl)-(1-propylpyrazol-4-yl)methyl]ethanamine is sourced from PubChem (CID 115808119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).