N-[[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]methyl]propan-1-amine

C15H24ClN3 — CID 114847273

IUPACN-[[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]methyl]propan-1-amine
SMILESCCCNCc1cc(Cl)ccc1N1CCN(C)CC1
InChIInChI=1S/C15H24ClN3/c1-3-6-17-12-13-11-14(16)4-5-15(13)19-9-7-18(2)8-10-19/h4-5,11,17H,3,6-10,12H2,1-2H3
InChIKeyZQRVLIDJDOZAFK-UHFFFAOYSA-N
MW281.83 g/mol
LogP2.59
Rot. Bonds5

About N-[[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]methyl]propan-1-amine

N-[[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]methyl]propan-1-amine (PubChem CID 114847273) has the molecular formula C15H24ClN3 and a molecular weight of 281.83 g/mol. Its IUPAC name is N-[[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]methyl]propan-1-amine
PubChem CID114847273
Molecular FormulaC15H24ClN3
Molecular Weight281.83 g/mol
Exact Mass281.17
IUPAC NameN-[[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]methyl]propan-1-amine
SMILESCCCNCc1cc(Cl)ccc1N1CCN(C)CC1
InChIInChI=1S/C15H24ClN3/c1-3-6-17-12-13-11-14(16)4-5-15(13)19-9-7-18(2)8-10-19/h4-5,11,17H,3,6-10,12H2,1-2H3
InChIKeyZQRVLIDJDOZAFK-UHFFFAOYSA-N
XLogP2.59
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.83
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(5-chloro-2-piperidin-1-ylphenyl)methyl]propan-1-amine
CID 114847580
N-[[5-chloro-2-(4,4-dimethylazepan-1-yl)phenyl]methyl]propan-1-amine
CID 114851900
2-[4-[4-chloro-2-(ethylaminomethyl)phenyl]piperazin-1-yl]ethanol
CID 114848529
N-[[5-chloro-2-[3-(methoxymethyl)pyrrolidin-1-yl]phenyl]methyl]propan-1-amine
CID 114851804
N-[[2-(4-methyl-1,4-diazepan-1-yl)phenyl]methyl]propan-1-amine
CID 43281328
N-[[4-fluoro-3-(4-methylpiperazin-1-yl)phenyl]methyl]propan-1-amine
CID 84753615
N-[[5-chloro-2-(2-methyl-1,4-oxazepan-4-yl)phenyl]methyl]propan-1-amine
CID 114850831
N-[[4-chloro-2-(4-cyclopropylpiperazin-1-yl)phenyl]methyl]propan-1-amine
CID 114849159
N-[[4-chloro-2-(4-propan-2-ylpiperidin-1-yl)phenyl]methyl]propan-1-amine
CID 103499433
N-[[4-chloro-2-(3,3,4-trimethylpiperazin-1-yl)phenyl]methyl]propan-1-amine
CID 114851293
N-[[5-chloro-2-(2,3-dimethylthiomorpholin-4-yl)phenyl]methyl]propan-1-amine
CID 114853753
N-[[5-chloro-2-(4,4-diethylpiperidin-1-yl)phenyl]methyl]ethanamine
CID 114851025

Frequently Asked Questions

What is the IUPAC name of N-[[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]methyl]propan-1-amine (CID 114847273) is N-[[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]methyl]propan-1-amine is CCCNCc1cc(Cl)ccc1N1CCN(C)CC1.
What is the InChIKey of N-[[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]methyl]propan-1-amine?
The InChIKey is ZQRVLIDJDOZAFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24ClN3/c1-3-6-17-12-13-11-14(16)4-5-15(13)19-9-7-18(2)8-10-19/h4-5,11,17H,3,6-10,12H2,1-2H3.
What are the key properties of N-[[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]methyl]propan-1-amine?
N-[[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]methyl]propan-1-amine has a molecular weight of 281.83 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 114847273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).