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

C14H18ClN3 — CID 106863335

IUPACN-[(2-chloro-4-methylphenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine
SMILESCc1ccc(CNCCc2ccnn2C)c(Cl)c1
InChIInChI=1S/C14H18ClN3/c1-11-3-4-12(14(15)9-11)10-16-7-5-13-6-8-17-18(13)2/h3-4,6,8-9,16H,5,7,10H2,1-2H3
InChIKeyFYTHZCODVSOADG-UHFFFAOYSA-N
MW263.77 g/mol
LogP2.71
Rot. Bonds5

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

N-[(2-chloro-4-methylphenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine (PubChem CID 106863335) has the molecular formula C14H18ClN3 and a molecular weight of 263.77 g/mol. Its IUPAC name is N-[(2-chloro-4-methylphenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine.

Molecular Properties

Compound NameN-[(2-chloro-4-methylphenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine
PubChem CID106863335
Molecular FormulaC14H18ClN3
Molecular Weight263.77 g/mol
Exact Mass263.12
IUPAC NameN-[(2-chloro-4-methylphenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine
SMILESCc1ccc(CNCCc2ccnn2C)c(Cl)c1
InChIInChI=1S/C14H18ClN3/c1-11-3-4-12(14(15)9-11)10-16-7-5-13-6-8-17-18(13)2/h3-4,6,8-9,16H,5,7,10H2,1-2H3
InChIKeyFYTHZCODVSOADG-UHFFFAOYSA-N
XLogP2.71
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.77
LogP ≤ 52.71
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-[(2-fluoro-5-methylphenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine
CID 104694469
2,4-dichloro-6-[[2-(2-methylpyrazol-3-yl)ethylamino]methyl]phenol
CID 104694501
N-[(3-methylphenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine
CID 104694342
N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine
CID 104694434
2-(2-methylpyrazol-3-yl)-N-[(2,4,5-trifluorophenyl)methyl]ethanamine
CID 104694562
N-[(3-chloro-4-fluorophenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine
CID 113442257
2-(2-methylpyrazol-3-yl)-N-[(4-methylthiophen-3-yl)methyl]ethanamine
CID 103001687
N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine
CID 103005201
N-[(2-bromo-4-fluorophenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine
CID 104694277
2-bromo-N-[(2-chloro-4-methylphenyl)methyl]ethanamine
CID 106869920
N-[(3-chloro-4-methoxyphenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine
CID 104694574
1-(2-bromo-4-methylphenyl)-N-[(2-methylpyrazol-3-yl)methyl]methanamine
CID 75431857

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-4-methylphenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine?
The IUPAC name of N-[(2-chloro-4-methylphenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine (CID 106863335) is N-[(2-chloro-4-methylphenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine.
What is the SMILES notation for N-[(2-chloro-4-methylphenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine?
The canonical SMILES for N-[(2-chloro-4-methylphenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine is Cc1ccc(CNCCc2ccnn2C)c(Cl)c1.
What is the InChIKey of N-[(2-chloro-4-methylphenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine?
The InChIKey is FYTHZCODVSOADG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3/c1-11-3-4-12(14(15)9-11)10-16-7-5-13-6-8-17-18(13)2/h3-4,6,8-9,16H,5,7,10H2,1-2H3.
What are the key properties of N-[(2-chloro-4-methylphenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine?
N-[(2-chloro-4-methylphenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine has a molecular weight of 263.77 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-4-methylphenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine is sourced from PubChem (CID 106863335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).