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

C13H16ClN3 — CID 113434541

IUPACN-[(2-chlorophenyl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine
SMILESCn1ccc(CCNCc2ccccc2Cl)n1
InChIInChI=1S/C13H16ClN3/c1-17-9-7-12(16-17)6-8-15-10-11-4-2-3-5-13(11)14/h2-5,7,9,15H,6,8,10H2,1H3
InChIKeyYZZMTRCHGNVMNQ-UHFFFAOYSA-N
MW249.75 g/mol
LogP2.41
Rot. Bonds5

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

N-[(2-chlorophenyl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine (PubChem CID 113434541) has the molecular formula C13H16ClN3 and a molecular weight of 249.75 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine
PubChem CID113434541
Molecular FormulaC13H16ClN3
Molecular Weight249.75 g/mol
Exact Mass249.10
IUPAC NameN-[(2-chlorophenyl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine
SMILESCn1ccc(CCNCc2ccccc2Cl)n1
InChIInChI=1S/C13H16ClN3/c1-17-9-7-12(16-17)6-8-15-10-11-4-2-3-5-13(11)14/h2-5,7,9,15H,6,8,10H2,1H3
InChIKeyYZZMTRCHGNVMNQ-UHFFFAOYSA-N
XLogP2.41
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.75
LogP ≤ 52.41
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-chlorophenyl)methyl]-1-(1-methylpyrazol-3-yl)methanamine
CID 78920973
2-[[2-(1-methylpyrazol-3-yl)ethylamino]methyl]benzoic acid
CID 114144038
N-[(4-chloro-2-methylphenyl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine
CID 113461526
2-(1-methylpyrazol-3-yl)-N-[(2,4,5-trimethylphenyl)methyl]ethanamine
CID 104627051
N-(isoquinolin-5-ylmethyl)-2-(1-methylpyrazol-3-yl)ethanamine
CID 104626991
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-(1-methylpyrazol-3-yl)ethanamine
CID 104626830
N-[(3-chloro-1H-indol-2-yl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine
CID 106104325
N-[2-(1-methylpyrazol-3-yl)ethyl]prop-2-yn-1-amine
CID 106104362
N-[(4-methylphenyl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine
CID 104626931
2-(1-methylpyrazol-3-yl)-N-[(6-methyl-2-pyridinyl)methyl]ethanamine
CID 114143921
N-[(4-chloro-2-nitrophenyl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine
CID 106104717
4-chloro-2-methoxy-6-[[2-(1-methylpyrazol-3-yl)ethylamino]methyl]phenol
CID 104651121

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine?
The IUPAC name of N-[(2-chlorophenyl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine (CID 113434541) is N-[(2-chlorophenyl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine is Cn1ccc(CCNCc2ccccc2Cl)n1.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine?
The InChIKey is YZZMTRCHGNVMNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3/c1-17-9-7-12(16-17)6-8-15-10-11-4-2-3-5-13(11)14/h2-5,7,9,15H,6,8,10H2,1H3.
What are the key properties of N-[(2-chlorophenyl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine?
N-[(2-chlorophenyl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine has a molecular weight of 249.75 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine is sourced from PubChem (CID 113434541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).