3-(chloromethyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]aniline

C13H16ClN3 — CID 103015173

IUPAC3-(chloromethyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]aniline
SMILESCn1cc(CCNc2cccc(CCl)c2)cn1
InChIInChI=1S/C13H16ClN3/c1-17-10-12(9-16-17)5-6-15-13-4-2-3-11(7-13)8-14/h2-4,7,9-10,15H,5-6,8H2,1H3
InChIKeyTUUWDULBHNBIKK-UHFFFAOYSA-N
MW249.75 g/mol
LogP2.81
Rot. Bonds5

About 3-(chloromethyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]aniline

3-(chloromethyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]aniline (PubChem CID 103015173) has the molecular formula C13H16ClN3 and a molecular weight of 249.75 g/mol. Its IUPAC name is 3-(chloromethyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]aniline.

Molecular Properties

Compound Name3-(chloromethyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]aniline
PubChem CID103015173
Molecular FormulaC13H16ClN3
Molecular Weight249.75 g/mol
Exact Mass249.10
IUPAC Name3-(chloromethyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]aniline
SMILESCn1cc(CCNc2cccc(CCl)c2)cn1
InChIInChI=1S/C13H16ClN3/c1-17-10-12(9-16-17)5-6-15-13-4-2-3-11(7-13)8-14/h2-4,7,9-10,15H,5-6,8H2,1H3
InChIKeyTUUWDULBHNBIKK-UHFFFAOYSA-N
XLogP2.81
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 ≤ 52.81
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

3-N-[2-(1-methylpyrazol-4-yl)ethyl]benzene-1,3-diamine
CID 80681228
N-[2-(1-methylpyrazol-4-yl)ethyl]-3-propan-2-ylaniline
CID 103000802
3-bromo-4-chloro-N-[2-(1-methylpyrazol-4-yl)ethyl]aniline
CID 103747961
3-bromo-4-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]aniline
CID 103688607
3-(chloromethyl)-N-[2-(4-methoxyphenyl)ethyl]aniline
CID 65446140
3-(methoxymethyl)-N-[(1-methylpyrazol-4-yl)methyl]aniline
CID 43672041
4-[2-(1-methylpyrazol-4-yl)ethylamino]pyridine-2-carbonitrile
CID 80681842
N-(3-chlorophenyl)-N'-methyl-N'-[(1-methylpyrazol-4-yl)methyl]ethane-1,2-diamine
CID 62558742
1-methyl-N-(2-pyridin-3-ylethyl)pyrazol-4-amine
CID 79771016
N-[[3-(difluoromethyl)phenyl]methyl]-2-(1-methylpyrazol-4-yl)ethanamine
CID 115526640
N-[3-(chloromethyl)phenyl]-N',N'-dimethylethane-1,2-diamine
CID 65023741
2,6-dibromo-4-chloro-N-[2-(1-methylpyrazol-4-yl)ethyl]aniline
CID 114209108

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]aniline?
The IUPAC name of 3-(chloromethyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]aniline (CID 103015173) is 3-(chloromethyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]aniline.
What is the SMILES notation for 3-(chloromethyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]aniline?
The canonical SMILES for 3-(chloromethyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]aniline is Cn1cc(CCNc2cccc(CCl)c2)cn1.
What is the InChIKey of 3-(chloromethyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]aniline?
The InChIKey is TUUWDULBHNBIKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3/c1-17-10-12(9-16-17)5-6-15-13-4-2-3-11(7-13)8-14/h2-4,7,9-10,15H,5-6,8H2,1H3.
What are the key properties of 3-(chloromethyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]aniline?
3-(chloromethyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]aniline has a molecular weight of 249.75 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-N-[2-(1-methylpyrazol-4-yl)ethyl]aniline is sourced from PubChem (CID 103015173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).