2-chloro-N-[(1-methylpyrazol-3-yl)methyl]-2-phenylethanamine

C13H16ClN3 — CID 82871683

IUPAC2-chloro-N-[(1-methylpyrazol-3-yl)methyl]-2-phenylethanamine
SMILESCn1ccc(CNCC(Cl)c2ccccc2)n1
InChIInChI=1S/C13H16ClN3/c1-17-8-7-12(16-17)9-15-10-13(14)11-5-3-2-4-6-11/h2-8,13,15H,9-10H2,1H3
InChIKeyQIKOTEWHOGDFPB-UHFFFAOYSA-N
MW249.75 g/mol
LogP2.49
Rot. Bonds5

About 2-chloro-N-[(1-methylpyrazol-3-yl)methyl]-2-phenylethanamine

2-chloro-N-[(1-methylpyrazol-3-yl)methyl]-2-phenylethanamine (PubChem CID 82871683) has the molecular formula C13H16ClN3 and a molecular weight of 249.75 g/mol. Its IUPAC name is 2-chloro-N-[(1-methylpyrazol-3-yl)methyl]-2-phenylethanamine.

Molecular Properties

Compound Name2-chloro-N-[(1-methylpyrazol-3-yl)methyl]-2-phenylethanamine
PubChem CID82871683
Molecular FormulaC13H16ClN3
Molecular Weight249.75 g/mol
Exact Mass249.10
IUPAC Name2-chloro-N-[(1-methylpyrazol-3-yl)methyl]-2-phenylethanamine
SMILESCn1ccc(CNCC(Cl)c2ccccc2)n1
InChIInChI=1S/C13H16ClN3/c1-17-8-7-12(16-17)9-15-10-13(14)11-5-3-2-4-6-11/h2-8,13,15H,9-10H2,1H3
InChIKeyQIKOTEWHOGDFPB-UHFFFAOYSA-N
XLogP2.49
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 ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[(1-methylpyrazol-3-yl)methyl]propan-1-amine
CID 82871684
3-[(1-methylpyrazol-3-yl)methylamino]-2-phenylpropanoic acid
CID 82881676
2-methyl-3-[(1-methylpyrazol-3-yl)methylamino]propanenitrile
CID 82881594
2-chloro-N-[(2-methyltetrazol-5-yl)methyl]-2-phenylethanamine
CID 107054007
benzyl 2-methyl-3-[(1-methylpyrazol-3-yl)methylamino]propanoate
CID 106484113
2-methyl-N-[(1-methylpyrazol-3-yl)methyl]-3-methylsulfanylpropan-1-amine
CID 78957770
N-[(2-chlorophenyl)methyl]-1-(1-methylpyrazol-3-yl)methanamine
CID 78920973
1,1-difluoro-3-[(1-methylpyrazol-3-yl)methylamino]propan-2-ol
CID 103731643
N-[(1-methylpyrazol-3-yl)methyl]-3-phenylpropan-1-amine
CID 78920976
2-methyl-N-[3-(1-methylpyrazol-3-yl)-2-phenylpropyl]propan-1-amine
CID 82871053
2-methyl-3-[(1-methylpyrazol-3-yl)methylamino]propanamide
CID 82881515
3-methyl-1-[(1-methylpyrazol-3-yl)methylamino]pentan-2-ol
CID 115623504

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(1-methylpyrazol-3-yl)methyl]-2-phenylethanamine?
The IUPAC name of 2-chloro-N-[(1-methylpyrazol-3-yl)methyl]-2-phenylethanamine (CID 82871683) is 2-chloro-N-[(1-methylpyrazol-3-yl)methyl]-2-phenylethanamine.
What is the SMILES notation for 2-chloro-N-[(1-methylpyrazol-3-yl)methyl]-2-phenylethanamine?
The canonical SMILES for 2-chloro-N-[(1-methylpyrazol-3-yl)methyl]-2-phenylethanamine is Cn1ccc(CNCC(Cl)c2ccccc2)n1.
What is the InChIKey of 2-chloro-N-[(1-methylpyrazol-3-yl)methyl]-2-phenylethanamine?
The InChIKey is QIKOTEWHOGDFPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3/c1-17-8-7-12(16-17)9-15-10-13(14)11-5-3-2-4-6-11/h2-8,13,15H,9-10H2,1H3.
What are the key properties of 2-chloro-N-[(1-methylpyrazol-3-yl)methyl]-2-phenylethanamine?
2-chloro-N-[(1-methylpyrazol-3-yl)methyl]-2-phenylethanamine has a molecular weight of 249.75 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(1-methylpyrazol-3-yl)methyl]-2-phenylethanamine is sourced from PubChem (CID 82871683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).