N-[[1-(chloromethyl)cyclopentyl]methyl]-2-pyrazol-1-ylethanamine

C12H20ClN3 — CID 115363274

IUPACN-[[1-(chloromethyl)cyclopentyl]methyl]-2-pyrazol-1-ylethanamine
SMILESClCC1(CNCCn2cccn2)CCCC1
InChIInChI=1S/C12H20ClN3/c13-10-12(4-1-2-5-12)11-14-7-9-16-8-3-6-15-16/h3,6,8,14H,1-2,4-5,7,9-11H2
InChIKeyIIXDQOWUBHFWSU-UHFFFAOYSA-N
MW241.77 g/mol
LogP2.27
Rot. Bonds6

About N-[[1-(chloromethyl)cyclopentyl]methyl]-2-pyrazol-1-ylethanamine

N-[[1-(chloromethyl)cyclopentyl]methyl]-2-pyrazol-1-ylethanamine (PubChem CID 115363274) has the molecular formula C12H20ClN3 and a molecular weight of 241.77 g/mol. Its IUPAC name is N-[[1-(chloromethyl)cyclopentyl]methyl]-2-pyrazol-1-ylethanamine.

Molecular Properties

Compound NameN-[[1-(chloromethyl)cyclopentyl]methyl]-2-pyrazol-1-ylethanamine
PubChem CID115363274
Molecular FormulaC12H20ClN3
Molecular Weight241.77 g/mol
Exact Mass241.13
IUPAC NameN-[[1-(chloromethyl)cyclopentyl]methyl]-2-pyrazol-1-ylethanamine
SMILESClCC1(CNCCn2cccn2)CCCC1
InChIInChI=1S/C12H20ClN3/c13-10-12(4-1-2-5-12)11-14-7-9-16-8-3-6-15-16/h3,6,8,14H,1-2,4-5,7,9-11H2
InChIKeyIIXDQOWUBHFWSU-UHFFFAOYSA-N
XLogP2.27
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.77
LogP ≤ 52.27
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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Frequently Asked Questions

What is the IUPAC name of N-[[1-(chloromethyl)cyclopentyl]methyl]-2-pyrazol-1-ylethanamine?
The IUPAC name of N-[[1-(chloromethyl)cyclopentyl]methyl]-2-pyrazol-1-ylethanamine (CID 115363274) is N-[[1-(chloromethyl)cyclopentyl]methyl]-2-pyrazol-1-ylethanamine.
What is the SMILES notation for N-[[1-(chloromethyl)cyclopentyl]methyl]-2-pyrazol-1-ylethanamine?
The canonical SMILES for N-[[1-(chloromethyl)cyclopentyl]methyl]-2-pyrazol-1-ylethanamine is ClCC1(CNCCn2cccn2)CCCC1.
What is the InChIKey of N-[[1-(chloromethyl)cyclopentyl]methyl]-2-pyrazol-1-ylethanamine?
The InChIKey is IIXDQOWUBHFWSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClN3/c13-10-12(4-1-2-5-12)11-14-7-9-16-8-3-6-15-16/h3,6,8,14H,1-2,4-5,7,9-11H2.
What are the key properties of N-[[1-(chloromethyl)cyclopentyl]methyl]-2-pyrazol-1-ylethanamine?
N-[[1-(chloromethyl)cyclopentyl]methyl]-2-pyrazol-1-ylethanamine has a molecular weight of 241.77 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(chloromethyl)cyclopentyl]methyl]-2-pyrazol-1-ylethanamine is sourced from PubChem (CID 115363274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).