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

C9H16ClN3 — CID 82872228

IUPAC2-chloro-N-ethyl-N-[(1-methylpyrazol-3-yl)methyl]ethanamine
SMILESCCN(CCCl)Cc1ccn(C)n1
InChIInChI=1S/C9H16ClN3/c1-3-13(7-5-10)8-9-4-6-12(2)11-9/h4,6H,3,5,7-8H2,1-2H3
InChIKeyQATXARRWDPEOAQ-UHFFFAOYSA-N
MW201.70 g/mol
LogP1.48
Rot. Bonds5

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

2-chloro-N-ethyl-N-[(1-methylpyrazol-3-yl)methyl]ethanamine (PubChem CID 82872228) has the molecular formula C9H16ClN3 and a molecular weight of 201.70 g/mol. Its IUPAC name is 2-chloro-N-ethyl-N-[(1-methylpyrazol-3-yl)methyl]ethanamine.

Molecular Properties

Compound Name2-chloro-N-ethyl-N-[(1-methylpyrazol-3-yl)methyl]ethanamine
PubChem CID82872228
Molecular FormulaC9H16ClN3
Molecular Weight201.70 g/mol
Exact Mass201.10
IUPAC Name2-chloro-N-ethyl-N-[(1-methylpyrazol-3-yl)methyl]ethanamine
SMILESCCN(CCCl)Cc1ccn(C)n1
InChIInChI=1S/C9H16ClN3/c1-3-13(7-5-10)8-9-4-6-12(2)11-9/h4,6H,3,5,7-8H2,1-2H3
InChIKeyQATXARRWDPEOAQ-UHFFFAOYSA-N
XLogP1.48
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.70
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-chloroethyl)-2,2,2-trifluoro-N-[(1-methylpyrazol-3-yl)methyl]ethanamine
CID 107489191
N'-ethyl-N'-[(1-methylpyrazol-3-yl)methyl]propane-1,3-diamine
CID 82865963
N-methyl-N'-[(1-methylpyrazol-3-yl)methyl]-N'-propylethane-1,2-diamine
CID 82865868
3-chloro-N-[(1-methylpyrazol-3-yl)methyl]-N-propan-2-ylpropan-1-amine
CID 82871800
1-methyl-1-[(1-methylpyrazol-3-yl)methyl]hydrazine
CID 123416642
3-[[ethyl-[(1-methylpyrazol-3-yl)methyl]amino]methyl]aniline
CID 82866522
3-ethyl-1-methylpyrazole;propane
CID 170573719
5-bromo-N-methyl-N-[(1-methylpyrazol-3-yl)methyl]pentan-1-amine
CID 107204808
N'-[(1-methylpyrazol-3-yl)methyl]-N'-pentan-3-ylethane-1,2-diamine
CID 82870861
2-[cyclopentyl-[(1-methylpyrazol-3-yl)methyl]amino]ethanol
CID 82878038
N'-cyclopentyl-N'-[(1-methylpyrazol-3-yl)methyl]ethane-1,2-diamine
CID 82866285
N'-[(1-butan-2-ylpyrazol-3-yl)methyl]-N'-ethyl-N-propan-2-ylethane-1,2-diamine
CID 64783778

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-ethyl-N-[(1-methylpyrazol-3-yl)methyl]ethanamine?
The IUPAC name of 2-chloro-N-ethyl-N-[(1-methylpyrazol-3-yl)methyl]ethanamine (CID 82872228) is 2-chloro-N-ethyl-N-[(1-methylpyrazol-3-yl)methyl]ethanamine.
What is the SMILES notation for 2-chloro-N-ethyl-N-[(1-methylpyrazol-3-yl)methyl]ethanamine?
The canonical SMILES for 2-chloro-N-ethyl-N-[(1-methylpyrazol-3-yl)methyl]ethanamine is CCN(CCCl)Cc1ccn(C)n1.
What is the InChIKey of 2-chloro-N-ethyl-N-[(1-methylpyrazol-3-yl)methyl]ethanamine?
The InChIKey is QATXARRWDPEOAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClN3/c1-3-13(7-5-10)8-9-4-6-12(2)11-9/h4,6H,3,5,7-8H2,1-2H3.
What are the key properties of 2-chloro-N-ethyl-N-[(1-methylpyrazol-3-yl)methyl]ethanamine?
2-chloro-N-ethyl-N-[(1-methylpyrazol-3-yl)methyl]ethanamine has a molecular weight of 201.70 g/mol, XLogP of 1.48, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-ethyl-N-[(1-methylpyrazol-3-yl)methyl]ethanamine is sourced from PubChem (CID 82872228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).