2-(4-chlorophenyl)-N-[(1-ethenylpyrazol-4-yl)methyl]ethanamine

C14H16ClN3 — CID 106935437

IUPAC2-(4-chlorophenyl)-N-[(1-ethenylpyrazol-4-yl)methyl]ethanamine
SMILESC=Cn1cc(CNCCc2ccc(Cl)cc2)cn1
InChIInChI=1S/C14H16ClN3/c1-2-18-11-13(10-17-18)9-16-8-7-12-3-5-14(15)6-4-12/h2-6,10-11,16H,1,7-9H2
InChIKeyKRYBAVZDYZVYIJ-UHFFFAOYSA-N
MW261.76 g/mol
LogP2.97
Rot. Bonds6

About 2-(4-chlorophenyl)-N-[(1-ethenylpyrazol-4-yl)methyl]ethanamine

2-(4-chlorophenyl)-N-[(1-ethenylpyrazol-4-yl)methyl]ethanamine (PubChem CID 106935437) has the molecular formula C14H16ClN3 and a molecular weight of 261.76 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N-[(1-ethenylpyrazol-4-yl)methyl]ethanamine.

Molecular Properties

Compound Name2-(4-chlorophenyl)-N-[(1-ethenylpyrazol-4-yl)methyl]ethanamine
PubChem CID106935437
Molecular FormulaC14H16ClN3
Molecular Weight261.76 g/mol
Exact Mass261.10
IUPAC Name2-(4-chlorophenyl)-N-[(1-ethenylpyrazol-4-yl)methyl]ethanamine
SMILESC=Cn1cc(CNCCc2ccc(Cl)cc2)cn1
InChIInChI=1S/C14H16ClN3/c1-2-18-11-13(10-17-18)9-16-8-7-12-3-5-14(15)6-4-12/h2-6,10-11,16H,1,7-9H2
InChIKeyKRYBAVZDYZVYIJ-UHFFFAOYSA-N
XLogP2.97
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.76
LogP ≤ 52.97
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-ethenylpyrazol-4-yl)methyl]-1-phenylmethanamine
CID 106935175
5-[(1-ethenylpyrazol-4-yl)methylamino]pentan-1-ol
CID 107302920
N-[(1-ethenylpyrazol-4-yl)methyl]-4-propylaniline
CID 106935518
N-[(1-ethenylpyrazol-4-yl)methyl]hydroxylamine
CID 106937175
N-[(1-ethenylpyrazol-4-yl)methyl]-2-(triazol-1-yl)ethanamine
CID 106937288
4-(4-chlorophenyl)-N-[(1-ethenylpyrazol-4-yl)methyl]oxan-4-amine
CID 122151202
2-but-3-enoxy-N-[(1-ethenylpyrazol-4-yl)methyl]ethanamine
CID 107094823
4-[(1-ethenylpyrazol-4-yl)methylamino]butanoic acid
CID 106936422
N-[(1-ethenylpyrazol-4-yl)methyl]-5,5,5-trifluoropentan-1-amine
CID 106937156
N-[(1-ethenylpyrazol-4-yl)methyl]-N'-ethyl-N'-methylethane-1,2-diamine
CID 106936815
N-[(1-ethenylpyrazol-4-yl)methyl]-2,2,2-trifluoroethanamine
CID 106935124
1-(5-bromo-2-fluorophenyl)-N-[(1-ethenylpyrazol-4-yl)methyl]methanamine
CID 106936664

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-N-[(1-ethenylpyrazol-4-yl)methyl]ethanamine?
The IUPAC name of 2-(4-chlorophenyl)-N-[(1-ethenylpyrazol-4-yl)methyl]ethanamine (CID 106935437) is 2-(4-chlorophenyl)-N-[(1-ethenylpyrazol-4-yl)methyl]ethanamine.
What is the SMILES notation for 2-(4-chlorophenyl)-N-[(1-ethenylpyrazol-4-yl)methyl]ethanamine?
The canonical SMILES for 2-(4-chlorophenyl)-N-[(1-ethenylpyrazol-4-yl)methyl]ethanamine is C=Cn1cc(CNCCc2ccc(Cl)cc2)cn1.
What is the InChIKey of 2-(4-chlorophenyl)-N-[(1-ethenylpyrazol-4-yl)methyl]ethanamine?
The InChIKey is KRYBAVZDYZVYIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3/c1-2-18-11-13(10-17-18)9-16-8-7-12-3-5-14(15)6-4-12/h2-6,10-11,16H,1,7-9H2.
What are the key properties of 2-(4-chlorophenyl)-N-[(1-ethenylpyrazol-4-yl)methyl]ethanamine?
2-(4-chlorophenyl)-N-[(1-ethenylpyrazol-4-yl)methyl]ethanamine has a molecular weight of 261.76 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-N-[(1-ethenylpyrazol-4-yl)methyl]ethanamine is sourced from PubChem (CID 106935437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).