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

C14H19N3 — CID 104626931

IUPACN-[(4-methylphenyl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine
SMILESCc1ccc(CNCCc2ccn(C)n2)cc1
InChIInChI=1S/C14H19N3/c1-12-3-5-13(6-4-12)11-15-9-7-14-8-10-17(2)16-14/h3-6,8,10,15H,7,9,11H2,1-2H3
InChIKeyMBFKRBDIEMXWDG-UHFFFAOYSA-N
MW229.33 g/mol
LogP2.06
Rot. Bonds5

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

N-[(4-methylphenyl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine (PubChem CID 104626931) has the molecular formula C14H19N3 and a molecular weight of 229.33 g/mol. Its IUPAC name is N-[(4-methylphenyl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine.

Molecular Properties

Compound NameN-[(4-methylphenyl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine
PubChem CID104626931
Molecular FormulaC14H19N3
Molecular Weight229.33 g/mol
Exact Mass229.16
IUPAC NameN-[(4-methylphenyl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine
SMILESCc1ccc(CNCCc2ccn(C)n2)cc1
InChIInChI=1S/C14H19N3/c1-12-3-5-13(6-4-12)11-15-9-7-14-8-10-17(2)16-14/h3-6,8,10,15H,7,9,11H2,1-2H3
InChIKeyMBFKRBDIEMXWDG-UHFFFAOYSA-N
XLogP2.06
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.33
LogP ≤ 52.06
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-methylphenyl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine
CID 104626984
2-(1-methylpyrazol-3-yl)-N-[(4-propan-2-yloxyphenyl)methyl]ethanamine
CID 104626899
N-(furan-3-ylmethyl)-2-(1-methylpyrazol-3-yl)ethanamine
CID 104626797
2-[4-[[2-(1-methylpyrazol-3-yl)ethylamino]methyl]phenyl]propanoic acid
CID 106105581
N-[(3,5-dimethoxyphenyl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine
CID 104626842
2-(1-methylpyrazol-3-yl)-N-[(2,4,5-trimethylphenyl)methyl]ethanamine
CID 104627051
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
2-(1-methylpyrazol-3-yl)-N-[(1-methyltriazol-4-yl)methyl]ethanamine
CID 104626854
N-[(2-chlorophenyl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine
CID 113434541
N-[(5-methyl-1H-imidazol-4-yl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine
CID 106104274
N-[2-(1-methylpyrazol-3-yl)ethyl]prop-2-yn-1-amine
CID 106104362

Frequently Asked Questions

What is the IUPAC name of N-[(4-methylphenyl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine?
The IUPAC name of N-[(4-methylphenyl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine (CID 104626931) is N-[(4-methylphenyl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine.
What is the SMILES notation for N-[(4-methylphenyl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine?
The canonical SMILES for N-[(4-methylphenyl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine is Cc1ccc(CNCCc2ccn(C)n2)cc1.
What is the InChIKey of N-[(4-methylphenyl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine?
The InChIKey is MBFKRBDIEMXWDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3/c1-12-3-5-13(6-4-12)11-15-9-7-14-8-10-17(2)16-14/h3-6,8,10,15H,7,9,11H2,1-2H3.
What are the key properties of N-[(4-methylphenyl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine?
N-[(4-methylphenyl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine has a molecular weight of 229.33 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylphenyl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine is sourced from PubChem (CID 104626931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).