N-[[3-(3-butoxyphenyl)-5-methyl-1H-pyrazol-4-yl]methyl]ethanamine

C17H25N3O — CID 54850659

IUPACN-[[3-(3-butoxyphenyl)-5-methyl-1H-pyrazol-4-yl]methyl]ethanamine
SMILESCCCCOc1cccc(-c2n[nH]c(C)c2CNCC)c1
InChIInChI=1S/C17H25N3O/c1-4-6-10-21-15-9-7-8-14(11-15)17-16(12-18-5-2)13(3)19-20-17/h7-9,11,18H,4-6,10,12H2,1-3H3,(H,19,20)
InChIKeyJJKKPNRLPHHLQP-UHFFFAOYSA-N
MW287.41 g/mol
LogP3.67
Rot. Bonds8

About N-[[3-(3-butoxyphenyl)-5-methyl-1H-pyrazol-4-yl]methyl]ethanamine

N-[[3-(3-butoxyphenyl)-5-methyl-1H-pyrazol-4-yl]methyl]ethanamine (PubChem CID 54850659) has the molecular formula C17H25N3O and a molecular weight of 287.41 g/mol. Its IUPAC name is N-[[3-(3-butoxyphenyl)-5-methyl-1H-pyrazol-4-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[3-(3-butoxyphenyl)-5-methyl-1H-pyrazol-4-yl]methyl]ethanamine
PubChem CID54850659
Molecular FormulaC17H25N3O
Molecular Weight287.41 g/mol
Exact Mass287.20
IUPAC NameN-[[3-(3-butoxyphenyl)-5-methyl-1H-pyrazol-4-yl]methyl]ethanamine
SMILESCCCCOc1cccc(-c2n[nH]c(C)c2CNCC)c1
InChIInChI=1S/C17H25N3O/c1-4-6-10-21-15-9-7-8-14(11-15)17-16(12-18-5-2)13(3)19-20-17/h7-9,11,18H,4-6,10,12H2,1-3H3,(H,19,20)
InChIKeyJJKKPNRLPHHLQP-UHFFFAOYSA-N
XLogP3.67
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[5-methyl-3-(3-propan-2-yloxyphenyl)-1H-pyrazol-4-yl]methyl]ethanamine
CID 54850933
N-[[5-methyl-3-(4-propoxyphenyl)-1H-pyrazol-4-yl]methyl]ethanamine
CID 54851106
[3-(4-butoxyphenyl)-5-methyl-1H-pyrazol-4-yl]methanol
CID 54850926
N-[(3-butoxyphenyl)methyl]ethanamine
CID 43278316
N-[[4-methyl-3-(4-octoxyphenyl)-1H-pyrazol-5-yl]methyl]ethanamine
CID 54847544
[3-(3-butan-2-yloxyphenyl)-5-methyl-1H-pyrazol-4-yl]methanamine
CID 54850935
N-[(3-phenyl-4-propyl-1H-pyrazol-5-yl)methyl]ethanamine
CID 54847412
[6-(3-butoxyphenyl)-2-methyl-3-pyridinyl]methanethiol
CID 82453094
4-[3-(3-ethoxyphenyl)-5-methyl-1H-pyrazol-4-yl]pyridine
CID 22037470
N-[[5-(3-propoxyphenyl)-1,3-oxazol-4-yl]methyl]ethanamine
CID 79145437
5-(3-butoxyphenyl)-N-(4-chlorophenyl)-1H-1,2,4-triazol-3-amine
CID 17128189
1-(3-butoxyphenyl)-N-[(3-methylphenyl)methyl]methanamine
CID 54804115

Frequently Asked Questions

What is the IUPAC name of N-[[3-(3-butoxyphenyl)-5-methyl-1H-pyrazol-4-yl]methyl]ethanamine?
The IUPAC name of N-[[3-(3-butoxyphenyl)-5-methyl-1H-pyrazol-4-yl]methyl]ethanamine (CID 54850659) is N-[[3-(3-butoxyphenyl)-5-methyl-1H-pyrazol-4-yl]methyl]ethanamine.
What is the SMILES notation for N-[[3-(3-butoxyphenyl)-5-methyl-1H-pyrazol-4-yl]methyl]ethanamine?
The canonical SMILES for N-[[3-(3-butoxyphenyl)-5-methyl-1H-pyrazol-4-yl]methyl]ethanamine is CCCCOc1cccc(-c2n[nH]c(C)c2CNCC)c1.
What is the InChIKey of N-[[3-(3-butoxyphenyl)-5-methyl-1H-pyrazol-4-yl]methyl]ethanamine?
The InChIKey is JJKKPNRLPHHLQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O/c1-4-6-10-21-15-9-7-8-14(11-15)17-16(12-18-5-2)13(3)19-20-17/h7-9,11,18H,4-6,10,12H2,1-3H3,(H,19,20).
What are the key properties of N-[[3-(3-butoxyphenyl)-5-methyl-1H-pyrazol-4-yl]methyl]ethanamine?
N-[[3-(3-butoxyphenyl)-5-methyl-1H-pyrazol-4-yl]methyl]ethanamine has a molecular weight of 287.41 g/mol, XLogP of 3.67, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(3-butoxyphenyl)-5-methyl-1H-pyrazol-4-yl]methyl]ethanamine is sourced from PubChem (CID 54850659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).