N-[(1-methylpyrazol-4-yl)methyl]-2-phenylethanamine;hydrochloride

C13H18ClN3 — CID 126966836

IUPACN-[(1-methylpyrazol-4-yl)methyl]-2-phenylethanamine;hydrochloride
SMILESCl.Cn1cc(CNCCc2ccccc2)cn1
InChIInChI=1S/C13H17N3.ClH/c1-16-11-13(10-15-16)9-14-8-7-12-5-3-2-4-6-12;/h2-6,10-11,14H,7-9H2,1H3;1H
InChIKeyKUXWGHRMRAKDCR-UHFFFAOYSA-N
MW251.76 g/mol
LogP2.17
Rot. Bonds5

About N-[(1-methylpyrazol-4-yl)methyl]-2-phenylethanamine;hydrochloride

N-[(1-methylpyrazol-4-yl)methyl]-2-phenylethanamine;hydrochloride (PubChem CID 126966836) has the molecular formula C13H18ClN3 and a molecular weight of 251.76 g/mol. Its IUPAC name is N-[(1-methylpyrazol-4-yl)methyl]-2-phenylethanamine;hydrochloride.

Molecular Properties

Compound NameN-[(1-methylpyrazol-4-yl)methyl]-2-phenylethanamine;hydrochloride
PubChem CID126966836
Molecular FormulaC13H18ClN3
Molecular Weight251.76 g/mol
Exact Mass251.12
IUPAC NameN-[(1-methylpyrazol-4-yl)methyl]-2-phenylethanamine;hydrochloride
SMILESCl.Cn1cc(CNCCc2ccccc2)cn1
InChIInChI=1S/C13H17N3.ClH/c1-16-11-13(10-15-16)9-14-8-7-12-5-3-2-4-6-12;/h2-6,10-11,14H,7-9H2,1H3;1H
InChIKeyKUXWGHRMRAKDCR-UHFFFAOYSA-N
XLogP2.17
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.76
LogP ≤ 52.17
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-[(1-methylpyrazol-4-yl)methyl]-1-phenylmethanamine;hydrochloride
CID 126966764
4-[2-[(1-methylpyrazol-4-yl)methylamino]ethyl]phenol
CID 61238205
2-phenyl-N-[(1-propylpyrazol-4-yl)methyl]ethanamine;hydrochloride
CID 126966390
2-[4-[(2-phenylethylamino)methyl]pyrazol-1-yl]ethanol
CID 64830530
N-[[1-(2-fluoroethyl)pyrazol-4-yl]methyl]-2-phenylethanamine
CID 122168597
N-[(4-fluorophenyl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine
CID 112730059
N-[[3-(difluoromethyl)phenyl]methyl]-2-(1-methylpyrazol-4-yl)ethanamine
CID 115526640
N-[(2,6-difluorophenyl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine
CID 112730093
2-methyl-N-[(1-methylpyrazol-4-yl)methyl]-4-phenylbutan-2-amine
CID 115621711
2-methoxy-N-[(1-methylpyrazol-4-yl)methyl]ethanamine;hydrochloride
CID 126966602
N-[2-(1-methylpyrazol-4-yl)ethyl]-2-pyridin-4-ylethanamine
CID 80688590
N-[2-(1-methylpyrazol-4-yl)ethyl]-3-phenylprop-2-yn-1-amine
CID 80688821

Frequently Asked Questions

What is the IUPAC name of N-[(1-methylpyrazol-4-yl)methyl]-2-phenylethanamine;hydrochloride?
The IUPAC name of N-[(1-methylpyrazol-4-yl)methyl]-2-phenylethanamine;hydrochloride (CID 126966836) is N-[(1-methylpyrazol-4-yl)methyl]-2-phenylethanamine;hydrochloride.
What is the SMILES notation for N-[(1-methylpyrazol-4-yl)methyl]-2-phenylethanamine;hydrochloride?
The canonical SMILES for N-[(1-methylpyrazol-4-yl)methyl]-2-phenylethanamine;hydrochloride is Cl.Cn1cc(CNCCc2ccccc2)cn1.
What is the InChIKey of N-[(1-methylpyrazol-4-yl)methyl]-2-phenylethanamine;hydrochloride?
The InChIKey is KUXWGHRMRAKDCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3.ClH/c1-16-11-13(10-15-16)9-14-8-7-12-5-3-2-4-6-12;/h2-6,10-11,14H,7-9H2,1H3;1H.
What are the key properties of N-[(1-methylpyrazol-4-yl)methyl]-2-phenylethanamine;hydrochloride?
N-[(1-methylpyrazol-4-yl)methyl]-2-phenylethanamine;hydrochloride has a molecular weight of 251.76 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methylpyrazol-4-yl)methyl]-2-phenylethanamine;hydrochloride is sourced from PubChem (CID 126966836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).