N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]methyl]-2-methoxyethanamine

C16H26ClN3O — CID 81148385

IUPACN-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]methyl]-2-methoxyethanamine
SMILESCCN1CCN(c2ccc(CNCCOC)cc2Cl)CC1
InChIInChI=1S/C16H26ClN3O/c1-3-19-7-9-20(10-8-19)16-5-4-14(12-15(16)17)13-18-6-11-21-2/h4-5,12,18H,3,6-11,13H2,1-2H3
InChIKeyQSZCJCVIVDUEHW-UHFFFAOYSA-N
MW311.86 g/mol
LogP2.22
Rot. Bonds7

About N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]methyl]-2-methoxyethanamine

N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]methyl]-2-methoxyethanamine (PubChem CID 81148385) has the molecular formula C16H26ClN3O and a molecular weight of 311.86 g/mol. Its IUPAC name is N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]methyl]-2-methoxyethanamine
PubChem CID81148385
Molecular FormulaC16H26ClN3O
Molecular Weight311.86 g/mol
Exact Mass311.18
IUPAC NameN-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]methyl]-2-methoxyethanamine
SMILESCCN1CCN(c2ccc(CNCCOC)cc2Cl)CC1
InChIInChI=1S/C16H26ClN3O/c1-3-19-7-9-20(10-8-19)16-5-4-14(12-15(16)17)13-18-6-11-21-2/h4-5,12,18H,3,6-11,13H2,1-2H3
InChIKeyQSZCJCVIVDUEHW-UHFFFAOYSA-N
XLogP2.22
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.86
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[4-(azepan-1-yl)-3-chlorophenyl]methyl]-2-methoxyethanamine
CID 81148520
N-[[3-chloro-4-(1,4-thiazepan-4-yl)phenyl]methyl]-2-methoxyethanamine
CID 81149247
N-[[3-chloro-4-(3,4-dimethylpiperazin-1-yl)phenyl]methyl]-2-methoxyethanamine
CID 81144196
1-[4-(bromomethyl)-2-chlorophenyl]-4-ethylpiperazine
CID 107079595
N-[[3-chloro-4-(2-methylpyrrolidin-1-yl)phenyl]methyl]-2-methoxyethanamine
CID 81149735
N-[[3-chloro-4-(2-ethyl-5-methylpyrrolidin-1-yl)phenyl]methyl]-2-methoxyethanamine
CID 83219563
N-[[3-chloro-4-(2-propylimidazol-1-yl)phenyl]methyl]-2-methoxyethanamine
CID 81145300
N-[(3-chloro-4-pyrazol-1-ylphenyl)methyl]-2-methoxyethanamine
CID 81150264
2-methoxy-N-[(3-methoxy-4-piperidin-1-ylphenyl)methyl]ethanamine
CID 84754658
N-[[4-(azocan-1-yl)-3-fluorophenyl]methyl]-2-methoxyethanamine
CID 63060536
N-[(3-ethoxy-4-piperidin-1-ylphenyl)methyl]-2-methoxyethanamine
CID 84749663
N-[(4-bromo-3-chlorophenyl)methyl]-2-methoxyethanamine
CID 81294847

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]methyl]-2-methoxyethanamine (CID 81148385) is N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]methyl]-2-methoxyethanamine is CCN1CCN(c2ccc(CNCCOC)cc2Cl)CC1.
What is the InChIKey of N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]methyl]-2-methoxyethanamine?
The InChIKey is QSZCJCVIVDUEHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26ClN3O/c1-3-19-7-9-20(10-8-19)16-5-4-14(12-15(16)17)13-18-6-11-21-2/h4-5,12,18H,3,6-11,13H2,1-2H3.
What are the key properties of N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]methyl]-2-methoxyethanamine?
N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]methyl]-2-methoxyethanamine has a molecular weight of 311.86 g/mol, XLogP of 2.22, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 81148385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).