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

C16H26ClN3O — CID 114851246

IUPACN-[[4-chloro-2-(3,4-dimethylpiperazin-1-yl)phenyl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1ccc(Cl)cc1N1CCN(C)C(C)C1
InChIInChI=1S/C16H26ClN3O/c1-13-12-20(8-7-19(13)2)16-10-15(17)5-4-14(16)11-18-6-9-21-3/h4-5,10,13,18H,6-9,11-12H2,1-3H3
InChIKeyHIHKOTXOXRCSBM-UHFFFAOYSA-N
MW311.86 g/mol
LogP2.22
Rot. Bonds6

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

N-[[4-chloro-2-(3,4-dimethylpiperazin-1-yl)phenyl]methyl]-2-methoxyethanamine (PubChem CID 114851246) has the molecular formula C16H26ClN3O and a molecular weight of 311.86 g/mol. Its IUPAC name is N-[[4-chloro-2-(3,4-dimethylpiperazin-1-yl)phenyl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[4-chloro-2-(3,4-dimethylpiperazin-1-yl)phenyl]methyl]-2-methoxyethanamine
PubChem CID114851246
Molecular FormulaC16H26ClN3O
Molecular Weight311.86 g/mol
Exact Mass311.18
IUPAC NameN-[[4-chloro-2-(3,4-dimethylpiperazin-1-yl)phenyl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1ccc(Cl)cc1N1CCN(C)C(C)C1
InChIInChI=1S/C16H26ClN3O/c1-13-12-20(8-7-19(13)2)16-10-15(17)5-4-14(16)11-18-6-9-21-3/h4-5,10,13,18H,6-9,11-12H2,1-3H3
InChIKeyHIHKOTXOXRCSBM-UHFFFAOYSA-N
XLogP2.22
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[4-chloro-2-(3-methoxypyrrolidin-1-yl)phenyl]methyl]-2-methoxyethanamine
CID 103535869
N-[[4-chloro-2-(3-ethylpyrrolidin-1-yl)phenyl]methyl]-2-methoxyethanamine
CID 114853476
N-[[4-chloro-2-(2-methylpyrrolidin-1-yl)phenyl]methyl]-2-methoxyethanamine
CID 114848658
N-[[3-chloro-4-(3,4-dimethylpiperazin-1-yl)phenyl]methyl]-2-methoxyethanamine
CID 81144196
N-[[4-chloro-2-(3-propan-2-ylpyrrolidin-1-yl)phenyl]methyl]-2-methoxyethanamine
CID 114853448
1-[5-chloro-2-[(2-methoxyethylamino)methyl]phenyl]piperidin-4-ol
CID 114847553
4-[2-(bromomethyl)-5-chlorophenyl]-1,2-dimethylpiperazine
CID 107083518
[4-[5-chloro-2-[(2-methoxyethylamino)methyl]phenyl]morpholin-2-yl]methanol
CID 114852870
N-[[4-chloro-2-(3-methylpiperidin-1-yl)phenyl]methyl]propan-1-amine
CID 114847307
N-[[5-chloro-2-(3,4-dimethylpiperazin-1-yl)phenyl]methyl]-2-methylpropan-2-amine
CID 114851241
N-[[5-chloro-2-(2-methylpiperidin-1-yl)phenyl]methyl]-2-methoxyethanamine
CID 114847257
[1-[5-chloro-2-[(2-methoxyethylamino)methyl]phenyl]piperidin-2-yl]methanol
CID 114848738

Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-2-(3,4-dimethylpiperazin-1-yl)phenyl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[4-chloro-2-(3,4-dimethylpiperazin-1-yl)phenyl]methyl]-2-methoxyethanamine (CID 114851246) is N-[[4-chloro-2-(3,4-dimethylpiperazin-1-yl)phenyl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[4-chloro-2-(3,4-dimethylpiperazin-1-yl)phenyl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[4-chloro-2-(3,4-dimethylpiperazin-1-yl)phenyl]methyl]-2-methoxyethanamine is COCCNCc1ccc(Cl)cc1N1CCN(C)C(C)C1.
What is the InChIKey of N-[[4-chloro-2-(3,4-dimethylpiperazin-1-yl)phenyl]methyl]-2-methoxyethanamine?
The InChIKey is HIHKOTXOXRCSBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26ClN3O/c1-13-12-20(8-7-19(13)2)16-10-15(17)5-4-14(16)11-18-6-9-21-3/h4-5,10,13,18H,6-9,11-12H2,1-3H3.
What are the key properties of N-[[4-chloro-2-(3,4-dimethylpiperazin-1-yl)phenyl]methyl]-2-methoxyethanamine?
N-[[4-chloro-2-(3,4-dimethylpiperazin-1-yl)phenyl]methyl]-2-methoxyethanamine has a molecular weight of 311.86 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-chloro-2-(3,4-dimethylpiperazin-1-yl)phenyl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 114851246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).