N-[(3-chlorocyclobutyl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine

C11H18ClN3 — CID 103015220

IUPACN-[(3-chlorocyclobutyl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine
SMILESCn1cc(CCNCC2CC(Cl)C2)cn1
InChIInChI=1S/C11H18ClN3/c1-15-8-9(7-14-15)2-3-13-6-10-4-11(12)5-10/h7-8,10-11,13H,2-6H2,1H3
InChIKeyNIFXLWGNTKHGQN-UHFFFAOYSA-N
MW227.74 g/mol
LogP1.57
Rot. Bonds5

About N-[(3-chlorocyclobutyl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine

N-[(3-chlorocyclobutyl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine (PubChem CID 103015220) has the molecular formula C11H18ClN3 and a molecular weight of 227.74 g/mol. Its IUPAC name is N-[(3-chlorocyclobutyl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine.

Molecular Properties

Compound NameN-[(3-chlorocyclobutyl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine
PubChem CID103015220
Molecular FormulaC11H18ClN3
Molecular Weight227.74 g/mol
Exact Mass227.12
IUPAC NameN-[(3-chlorocyclobutyl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine
SMILESCn1cc(CCNCC2CC(Cl)C2)cn1
InChIInChI=1S/C11H18ClN3/c1-15-8-9(7-14-15)2-3-13-6-10-4-11(12)5-10/h7-8,10-11,13H,2-6H2,1H3
InChIKeyNIFXLWGNTKHGQN-UHFFFAOYSA-N
XLogP1.57
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.74
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-(1-methylpyrazol-4-yl)ethylamino]methyl]cyclohexan-1-ol
CID 106133809
N-cyclopropyl-2-[2-(1-methylpyrazol-4-yl)ethylamino]acetamide
CID 80688588
2-(1-methylpyrazol-4-yl)-N-(oxan-3-ylmethyl)ethanamine
CID 80682621
3-cyclopropyl-N-[2-(1-methylpyrazol-4-yl)ethyl]propan-1-amine
CID 103002222
2-(1-methylpyrazol-4-yl)-N-[[(6S)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-6-yl]methyl]ethanamine
CID 136905121
2,2-dicyclopropyl-N-[2-(1-methylpyrazol-4-yl)ethyl]ethanamine
CID 103001567
2-(hydroxymethyl)-2-[2-(1-methylpyrazol-4-yl)ethylamino]propane-1,3-diol
CID 107852417
N-[2-(1-methylpyrazol-4-yl)ethyl]-2-pyridin-4-ylethanamine
CID 80688590
3-methyl-1-[2-(1-methylpyrazol-4-yl)ethylamino]butan-2-ol
CID 103002168
3-(1-methylpyrazol-4-yl)-N-(oxolan-3-ylmethyl)propan-1-amine
CID 115887397
1-[2-(1-methylpyrazol-4-yl)ethyl]-3-propylurea
CID 47239068
N'-hydroxy-2-[2-(1-methylpyrazol-4-yl)ethylamino]ethanimidamide
CID 80683125

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorocyclobutyl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine?
The IUPAC name of N-[(3-chlorocyclobutyl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine (CID 103015220) is N-[(3-chlorocyclobutyl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine.
What is the SMILES notation for N-[(3-chlorocyclobutyl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine?
The canonical SMILES for N-[(3-chlorocyclobutyl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine is Cn1cc(CCNCC2CC(Cl)C2)cn1.
What is the InChIKey of N-[(3-chlorocyclobutyl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine?
The InChIKey is NIFXLWGNTKHGQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClN3/c1-15-8-9(7-14-15)2-3-13-6-10-4-11(12)5-10/h7-8,10-11,13H,2-6H2,1H3.
What are the key properties of N-[(3-chlorocyclobutyl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine?
N-[(3-chlorocyclobutyl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine has a molecular weight of 227.74 g/mol, XLogP of 1.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorocyclobutyl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine is sourced from PubChem (CID 103015220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).