N-[(4-chlorophenyl)methyl]-2-[(1S,2R)-2-piperazin-1-ylcyclopropyl]ethanamine

C16H24ClN3 — CID 155537946

IUPACN-[(4-chlorophenyl)methyl]-2-[(1S,2R)-2-piperazin-1-ylcyclopropyl]ethanamine
SMILESClc1ccc(CNCC[C@H]2C[C@H]2N2CCNCC2)cc1
InChIInChI=1S/C16H24ClN3/c17-15-3-1-13(2-4-15)12-19-6-5-14-11-16(14)20-9-7-18-8-10-20/h1-4,14,16,18-19H,5-12H2/t14-,16+/m0/s1
InChIKeyMSYBCGMSCHELMS-GOEBONIOSA-N
MW293.84 g/mol
LogP2.11
Rot. Bonds6

About N-[(4-chlorophenyl)methyl]-2-[(1S,2R)-2-piperazin-1-ylcyclopropyl]ethanamine

N-[(4-chlorophenyl)methyl]-2-[(1S,2R)-2-piperazin-1-ylcyclopropyl]ethanamine (PubChem CID 155537946) has the molecular formula C16H24ClN3 and a molecular weight of 293.84 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2-[(1S,2R)-2-piperazin-1-ylcyclopropyl]ethanamine.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-2-[(1S,2R)-2-piperazin-1-ylcyclopropyl]ethanamine
PubChem CID155537946
Molecular FormulaC16H24ClN3
Molecular Weight293.84 g/mol
Exact Mass293.17
IUPAC NameN-[(4-chlorophenyl)methyl]-2-[(1S,2R)-2-piperazin-1-ylcyclopropyl]ethanamine
SMILESClc1ccc(CNCC[C@H]2C[C@H]2N2CCNCC2)cc1
InChIInChI=1S/C16H24ClN3/c17-15-3-1-13(2-4-15)12-19-6-5-14-11-16(14)20-9-7-18-8-10-20/h1-4,14,16,18-19H,5-12H2/t14-,16+/m0/s1
InChIKeyMSYBCGMSCHELMS-GOEBONIOSA-N
XLogP2.11
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.84
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Chlorcyclizine
CID 2710
Chlorcyclizine Hydrochloride
CID 62413
Norchlorcyclizine
CID 9340
4-chloro-N-cyclopentylbenzylamine
CID 834083
1-(3-Chlorobenzyl)piperazine
CID 764727
Piperazine, 1-[(4-chlorophenyl)methyl]-, hydrochloride (1:1)
CID 20437422
1-[Bis(4-chlorophenyl)methyl]piperazine
CID 285510
Norchlorcyclizine, (-)-
CID 668697
4-Chloro-N-pentylbenzenemethanamine
CID 2466110
1-(2-(2-Chlorophenyl)-1-phenylethyl)piperazine
CID 44414719
1-(2-(3-Chlorophenyl)-1-phenylethyl)piperazine
CID 44414720
Chlorcyclizine, (R)-
CID 688438

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-2-[(1S,2R)-2-piperazin-1-ylcyclopropyl]ethanamine?
The IUPAC name of N-[(4-chlorophenyl)methyl]-2-[(1S,2R)-2-piperazin-1-ylcyclopropyl]ethanamine (CID 155537946) is N-[(4-chlorophenyl)methyl]-2-[(1S,2R)-2-piperazin-1-ylcyclopropyl]ethanamine.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-2-[(1S,2R)-2-piperazin-1-ylcyclopropyl]ethanamine?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-2-[(1S,2R)-2-piperazin-1-ylcyclopropyl]ethanamine is Clc1ccc(CNCC[C@H]2C[C@H]2N2CCNCC2)cc1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-2-[(1S,2R)-2-piperazin-1-ylcyclopropyl]ethanamine?
The InChIKey is MSYBCGMSCHELMS-GOEBONIOSA-N. The full InChI is InChI=1S/C16H24ClN3/c17-15-3-1-13(2-4-15)12-19-6-5-14-11-16(14)20-9-7-18-8-10-20/h1-4,14,16,18-19H,5-12H2/t14-,16+/m0/s1.
What are the key properties of N-[(4-chlorophenyl)methyl]-2-[(1S,2R)-2-piperazin-1-ylcyclopropyl]ethanamine?
N-[(4-chlorophenyl)methyl]-2-[(1S,2R)-2-piperazin-1-ylcyclopropyl]ethanamine has a molecular weight of 293.84 g/mol, XLogP of 2.11, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-2-[(1S,2R)-2-piperazin-1-ylcyclopropyl]ethanamine is sourced from PubChem (CID 155537946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).