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

C16H26ClN3O — CID 81144196

IUPACN-[[3-chloro-4-(3,4-dimethylpiperazin-1-yl)phenyl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1ccc(N2CCN(C)C(C)C2)c(Cl)c1
InChIInChI=1S/C16H26ClN3O/c1-13-12-20(8-7-19(13)2)16-5-4-14(10-15(16)17)11-18-6-9-21-3/h4-5,10,13,18H,6-9,11-12H2,1-3H3
InChIKeyNHMHJMAXVWORAQ-UHFFFAOYSA-N
MW311.86 g/mol
LogP2.22
Rot. Bonds6

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

N-[[3-chloro-4-(3,4-dimethylpiperazin-1-yl)phenyl]methyl]-2-methoxyethanamine (PubChem CID 81144196) has the molecular formula C16H26ClN3O and a molecular weight of 311.86 g/mol. Its IUPAC name is N-[[3-chloro-4-(3,4-dimethylpiperazin-1-yl)phenyl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[3-chloro-4-(3,4-dimethylpiperazin-1-yl)phenyl]methyl]-2-methoxyethanamine
PubChem CID81144196
Molecular FormulaC16H26ClN3O
Molecular Weight311.86 g/mol
Exact Mass311.18
IUPAC NameN-[[3-chloro-4-(3,4-dimethylpiperazin-1-yl)phenyl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1ccc(N2CCN(C)C(C)C2)c(Cl)c1
InChIInChI=1S/C16H26ClN3O/c1-13-12-20(8-7-19(13)2)16-5-4-14(10-15(16)17)11-18-6-9-21-3/h4-5,10,13,18H,6-9,11-12H2,1-3H3
InChIKeyNHMHJMAXVWORAQ-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': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[3-chloro-4-(2-methylpyrrolidin-1-yl)phenyl]methyl]-2-methoxyethanamine
CID 81149735
N-[[4-chloro-2-(3,4-dimethylpiperazin-1-yl)phenyl]methyl]-2-methoxyethanamine
CID 114851246
N-[[4-(azepan-1-yl)-3-chlorophenyl]methyl]-2-methoxyethanamine
CID 81148520
N-[[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]methyl]-2-methoxyethanamine
CID 81148385
N-[[6-(3,4-dimethylpiperazin-1-yl)-3-pyridinyl]methyl]-2-methoxyethanamine
CID 80636085
N-[[3-chloro-4-(2-ethyl-5-methylpyrrolidin-1-yl)phenyl]methyl]-2-methoxyethanamine
CID 83219563
N-[[3-chloro-4-(4-ethyl-3-methylpiperazin-1-yl)phenyl]methyl]propan-1-amine
CID 81144404
N-[[3-chloro-4-(1,4-thiazepan-4-yl)phenyl]methyl]-2-methoxyethanamine
CID 81149247
2-methoxy-N-[[3-methoxy-4-(3-methylpiperidin-1-yl)phenyl]methyl]ethanamine
CID 84754239
2-methoxy-N-[[3-methyl-4-(4-methylpiperidin-1-yl)phenyl]methyl]ethanamine
CID 63058712
N-[(3-chloro-4-pyrazol-1-ylphenyl)methyl]-2-methoxyethanamine
CID 81150264
1-[2-fluoro-4-[(2-methoxyethylamino)methyl]phenyl]-4-methylpiperidin-3-ol
CID 102960923

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-4-(3,4-dimethylpiperazin-1-yl)phenyl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[3-chloro-4-(3,4-dimethylpiperazin-1-yl)phenyl]methyl]-2-methoxyethanamine (CID 81144196) is N-[[3-chloro-4-(3,4-dimethylpiperazin-1-yl)phenyl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[3-chloro-4-(3,4-dimethylpiperazin-1-yl)phenyl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[3-chloro-4-(3,4-dimethylpiperazin-1-yl)phenyl]methyl]-2-methoxyethanamine is COCCNCc1ccc(N2CCN(C)C(C)C2)c(Cl)c1.
What is the InChIKey of N-[[3-chloro-4-(3,4-dimethylpiperazin-1-yl)phenyl]methyl]-2-methoxyethanamine?
The InChIKey is NHMHJMAXVWORAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26ClN3O/c1-13-12-20(8-7-19(13)2)16-5-4-14(10-15(16)17)11-18-6-9-21-3/h4-5,10,13,18H,6-9,11-12H2,1-3H3.
What are the key properties of N-[[3-chloro-4-(3,4-dimethylpiperazin-1-yl)phenyl]methyl]-2-methoxyethanamine?
N-[[3-chloro-4-(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-[[3-chloro-4-(3,4-dimethylpiperazin-1-yl)phenyl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 81144196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).