N-[[1-(2-chloroethyl)cyclopropyl]methyl]-2-pyrazol-1-ylethanamine

C11H18ClN3 — CID 114757545

IUPACN-[[1-(2-chloroethyl)cyclopropyl]methyl]-2-pyrazol-1-ylethanamine
SMILESClCCC1(CNCCn2cccn2)CC1
InChIInChI=1S/C11H18ClN3/c12-5-4-11(2-3-11)10-13-7-9-15-8-1-6-14-15/h1,6,8,13H,2-5,7,9-10H2
InChIKeyIPHDHMXRIGWOAJ-UHFFFAOYSA-N
MW227.74 g/mol
LogP1.88
Rot. Bonds7

About N-[[1-(2-chloroethyl)cyclopropyl]methyl]-2-pyrazol-1-ylethanamine

N-[[1-(2-chloroethyl)cyclopropyl]methyl]-2-pyrazol-1-ylethanamine (PubChem CID 114757545) has the molecular formula C11H18ClN3 and a molecular weight of 227.74 g/mol. Its IUPAC name is N-[[1-(2-chloroethyl)cyclopropyl]methyl]-2-pyrazol-1-ylethanamine.

Molecular Properties

Compound NameN-[[1-(2-chloroethyl)cyclopropyl]methyl]-2-pyrazol-1-ylethanamine
PubChem CID114757545
Molecular FormulaC11H18ClN3
Molecular Weight227.74 g/mol
Exact Mass227.12
IUPAC NameN-[[1-(2-chloroethyl)cyclopropyl]methyl]-2-pyrazol-1-ylethanamine
SMILESClCCC1(CNCCn2cccn2)CC1
InChIInChI=1S/C11H18ClN3/c12-5-4-11(2-3-11)10-13-7-9-15-8-1-6-14-15/h1,6,8,13H,2-5,7,9-10H2
InChIKeyIPHDHMXRIGWOAJ-UHFFFAOYSA-N
XLogP1.88
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.74
LogP ≤ 51.88
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-(2-chloroethyl)cyclopropyl]methyl]-2-pyrazol-1-ylethanamine?
The IUPAC name of N-[[1-(2-chloroethyl)cyclopropyl]methyl]-2-pyrazol-1-ylethanamine (CID 114757545) is N-[[1-(2-chloroethyl)cyclopropyl]methyl]-2-pyrazol-1-ylethanamine.
What is the SMILES notation for N-[[1-(2-chloroethyl)cyclopropyl]methyl]-2-pyrazol-1-ylethanamine?
The canonical SMILES for N-[[1-(2-chloroethyl)cyclopropyl]methyl]-2-pyrazol-1-ylethanamine is ClCCC1(CNCCn2cccn2)CC1.
What is the InChIKey of N-[[1-(2-chloroethyl)cyclopropyl]methyl]-2-pyrazol-1-ylethanamine?
The InChIKey is IPHDHMXRIGWOAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClN3/c12-5-4-11(2-3-11)10-13-7-9-15-8-1-6-14-15/h1,6,8,13H,2-5,7,9-10H2.
What are the key properties of N-[[1-(2-chloroethyl)cyclopropyl]methyl]-2-pyrazol-1-ylethanamine?
N-[[1-(2-chloroethyl)cyclopropyl]methyl]-2-pyrazol-1-ylethanamine has a molecular weight of 227.74 g/mol, XLogP of 1.88, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-chloroethyl)cyclopropyl]methyl]-2-pyrazol-1-ylethanamine is sourced from PubChem (CID 114757545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).