1-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-N-methylmethanamine

C13H20ClN3 — CID 81150963

IUPAC1-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-N-methylmethanamine
SMILESCNCc1ccc(N2CCN(C)CC2)c(Cl)c1
InChIInChI=1S/C13H20ClN3/c1-15-10-11-3-4-13(12(14)9-11)17-7-5-16(2)6-8-17/h3-4,9,15H,5-8,10H2,1-2H3
InChIKeyQBSDMRSGUGUXTH-UHFFFAOYSA-N
MW253.78 g/mol
LogP1.81
Rot. Bonds3

About 1-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-N-methylmethanamine

1-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-N-methylmethanamine (PubChem CID 81150963) has the molecular formula C13H20ClN3 and a molecular weight of 253.78 g/mol. Its IUPAC name is 1-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-N-methylmethanamine
PubChem CID81150963
Molecular FormulaC13H20ClN3
Molecular Weight253.78 g/mol
Exact Mass253.13
IUPAC Name1-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-N-methylmethanamine
SMILESCNCc1ccc(N2CCN(C)CC2)c(Cl)c1
InChIInChI=1S/C13H20ClN3/c1-15-10-11-3-4-13(12(14)9-11)17-7-5-16(2)6-8-17/h3-4,9,15H,5-8,10H2,1-2H3
InChIKeyQBSDMRSGUGUXTH-UHFFFAOYSA-N
XLogP1.81
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.78
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(4-butan-2-ylpiperazin-1-yl)-3-chlorophenyl]-N-methylmethanamine
CID 81148960
1-[3-chloro-4-(4-methylazepan-1-yl)phenyl]-N-methylmethanamine
CID 81149690
1-[2-chloro-6-(4-methylpiperazin-1-yl)phenyl]-N-methylmethanamine
CID 43280415
1-[2-chloro-6-(4-methyl-1,4-diazepan-1-yl)phenyl]-N-methylmethanamine
CID 43281338
1-[3-chloro-4-(3-morpholin-4-ylpyrrolidin-1-yl)phenyl]-N-methylmethanamine
CID 81144025
1-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-N-methylethanamine
CID 55131292
1-[3-chloro-4-(2-ethylimidazol-1-yl)phenyl]-N-methylmethanamine
CID 81150062
1-[3-chloro-4-(3-propoxypiperidin-1-yl)phenyl]-N-methylmethanamine
CID 81148807
N-[[3-chloro-4-(4-cyclopropylpiperazin-1-yl)phenyl]methyl]ethanamine
CID 81149173
[4-[2-chloro-4-(methylaminomethyl)phenyl]-6,6-dimethylmorpholin-2-yl]methanol
CID 114777539
N-[[3-chloro-4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methyl]-2-methylpropan-1-amine
CID 81147437
N-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]propanamide
CID 2996154

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-N-methylmethanamine?
The IUPAC name of 1-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-N-methylmethanamine (CID 81150963) is 1-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-N-methylmethanamine?
The canonical SMILES for 1-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-N-methylmethanamine is CNCc1ccc(N2CCN(C)CC2)c(Cl)c1.
What is the InChIKey of 1-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-N-methylmethanamine?
The InChIKey is QBSDMRSGUGUXTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3/c1-15-10-11-3-4-13(12(14)9-11)17-7-5-16(2)6-8-17/h3-4,9,15H,5-8,10H2,1-2H3.
What are the key properties of 1-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-N-methylmethanamine?
1-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-N-methylmethanamine has a molecular weight of 253.78 g/mol, XLogP of 1.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-(4-methylpiperazin-1-yl)phenyl]-N-methylmethanamine is sourced from PubChem (CID 81150963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).