N-[[4-chloro-2-(3,3,4-trimethylpiperazin-1-yl)phenyl]methyl]propan-1-amine

C17H28ClN3 — CID 114851293

IUPACN-[[4-chloro-2-(3,3,4-trimethylpiperazin-1-yl)phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(Cl)cc1N1CCN(C)C(C)(C)C1
InChIInChI=1S/C17H28ClN3/c1-5-8-19-12-14-6-7-15(18)11-16(14)21-10-9-20(4)17(2,3)13-21/h6-7,11,19H,5,8-10,12-13H2,1-4H3
InChIKeyHXHKTZNLJLEPFL-UHFFFAOYSA-N
MW309.89 g/mol
LogP3.37
Rot. Bonds5

About N-[[4-chloro-2-(3,3,4-trimethylpiperazin-1-yl)phenyl]methyl]propan-1-amine

N-[[4-chloro-2-(3,3,4-trimethylpiperazin-1-yl)phenyl]methyl]propan-1-amine (PubChem CID 114851293) has the molecular formula C17H28ClN3 and a molecular weight of 309.89 g/mol. Its IUPAC name is N-[[4-chloro-2-(3,3,4-trimethylpiperazin-1-yl)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[4-chloro-2-(3,3,4-trimethylpiperazin-1-yl)phenyl]methyl]propan-1-amine
PubChem CID114851293
Molecular FormulaC17H28ClN3
Molecular Weight309.89 g/mol
Exact Mass309.20
IUPAC NameN-[[4-chloro-2-(3,3,4-trimethylpiperazin-1-yl)phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(Cl)cc1N1CCN(C)C(C)(C)C1
InChIInChI=1S/C17H28ClN3/c1-5-8-19-12-14-6-7-15(18)11-16(14)21-10-9-20(4)17(2,3)13-21/h6-7,11,19H,5,8-10,12-13H2,1-4H3
InChIKeyHXHKTZNLJLEPFL-UHFFFAOYSA-N
XLogP3.37
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.89
LogP ≤ 53.37
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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Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-2-(3,3,4-trimethylpiperazin-1-yl)phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[4-chloro-2-(3,3,4-trimethylpiperazin-1-yl)phenyl]methyl]propan-1-amine (CID 114851293) is N-[[4-chloro-2-(3,3,4-trimethylpiperazin-1-yl)phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[4-chloro-2-(3,3,4-trimethylpiperazin-1-yl)phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[4-chloro-2-(3,3,4-trimethylpiperazin-1-yl)phenyl]methyl]propan-1-amine is CCCNCc1ccc(Cl)cc1N1CCN(C)C(C)(C)C1.
What is the InChIKey of N-[[4-chloro-2-(3,3,4-trimethylpiperazin-1-yl)phenyl]methyl]propan-1-amine?
The InChIKey is HXHKTZNLJLEPFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28ClN3/c1-5-8-19-12-14-6-7-15(18)11-16(14)21-10-9-20(4)17(2,3)13-21/h6-7,11,19H,5,8-10,12-13H2,1-4H3.
What are the key properties of N-[[4-chloro-2-(3,3,4-trimethylpiperazin-1-yl)phenyl]methyl]propan-1-amine?
N-[[4-chloro-2-(3,3,4-trimethylpiperazin-1-yl)phenyl]methyl]propan-1-amine has a molecular weight of 309.89 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-chloro-2-(3,3,4-trimethylpiperazin-1-yl)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 114851293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).