N-[[3-chloro-4-(4-ethyl-3-methylpiperazin-1-yl)phenyl]methyl]propan-1-amine

C17H28ClN3 — CID 81144404

IUPACN-[[3-chloro-4-(4-ethyl-3-methylpiperazin-1-yl)phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(N2CCN(CC)C(C)C2)c(Cl)c1
InChIInChI=1S/C17H28ClN3/c1-4-8-19-12-15-6-7-17(16(18)11-15)21-10-9-20(5-2)14(3)13-21/h6-7,11,14,19H,4-5,8-10,12-13H2,1-3H3
InChIKeyRXOJLONGYNJGFF-UHFFFAOYSA-N
MW309.89 g/mol
LogP3.37
Rot. Bonds6

About N-[[3-chloro-4-(4-ethyl-3-methylpiperazin-1-yl)phenyl]methyl]propan-1-amine

N-[[3-chloro-4-(4-ethyl-3-methylpiperazin-1-yl)phenyl]methyl]propan-1-amine (PubChem CID 81144404) has the molecular formula C17H28ClN3 and a molecular weight of 309.89 g/mol. Its IUPAC name is N-[[3-chloro-4-(4-ethyl-3-methylpiperazin-1-yl)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[3-chloro-4-(4-ethyl-3-methylpiperazin-1-yl)phenyl]methyl]propan-1-amine
PubChem CID81144404
Molecular FormulaC17H28ClN3
Molecular Weight309.89 g/mol
Exact Mass309.20
IUPAC NameN-[[3-chloro-4-(4-ethyl-3-methylpiperazin-1-yl)phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(N2CCN(CC)C(C)C2)c(Cl)c1
InChIInChI=1S/C17H28ClN3/c1-4-8-19-12-15-6-7-17(16(18)11-15)21-10-9-20(5-2)14(3)13-21/h6-7,11,14,19H,4-5,8-10,12-13H2,1-3H3
InChIKeyRXOJLONGYNJGFF-UHFFFAOYSA-N
XLogP3.37
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
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': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[4-(4-ethyl-3-methylpiperazin-1-yl)-3-fluorophenyl]methyl]propan-1-amine
CID 63633766
[3-chloro-4-(4-ethyl-3-methylpiperazin-1-yl)phenyl]methanol
CID 81151024
N-[[3-chloro-4-(3,5-dimethylpiperidin-1-yl)phenyl]methyl]propan-1-amine
CID 81149134
N-[[3-chloro-6-(4-ethyl-3-methylpiperazin-1-yl)-2-pyridinyl]methyl]propan-1-amine
CID 63619764
N-[[3-chloro-4-(3,4-dimethylpiperazin-1-yl)phenyl]methyl]-2-methoxyethanamine
CID 81144196
N-[[3-chloro-4-(3-ethoxypiperidin-1-yl)phenyl]methyl]propan-1-amine
CID 81143389
1-[1-[2-chloro-4-(propylaminomethyl)phenyl]piperidin-4-yl]ethanol
CID 106836689
N-[[3-chloro-4-(3,3-dimethylpyrrolidin-1-yl)phenyl]methyl]propan-1-amine
CID 81149815
N-[[3-chloro-4-(1,4-thiazepan-4-yl)phenyl]methyl]propan-1-amine
CID 81148796
1-[2-chloro-4-(propylaminomethyl)phenyl]-3-methylpyrrolidin-3-ol
CID 103356931
N-[[4-(4-ethyl-3-methylpiperazin-1-yl)phenyl]methyl]-2-methoxyethanamine
CID 63636043
N-[[2-chloro-6-(4-ethyl-3-methylpiperazin-1-yl)phenyl]methyl]ethanamine
CID 63635864

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-4-(4-ethyl-3-methylpiperazin-1-yl)phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[3-chloro-4-(4-ethyl-3-methylpiperazin-1-yl)phenyl]methyl]propan-1-amine (CID 81144404) is N-[[3-chloro-4-(4-ethyl-3-methylpiperazin-1-yl)phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[3-chloro-4-(4-ethyl-3-methylpiperazin-1-yl)phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[3-chloro-4-(4-ethyl-3-methylpiperazin-1-yl)phenyl]methyl]propan-1-amine is CCCNCc1ccc(N2CCN(CC)C(C)C2)c(Cl)c1.
What is the InChIKey of N-[[3-chloro-4-(4-ethyl-3-methylpiperazin-1-yl)phenyl]methyl]propan-1-amine?
The InChIKey is RXOJLONGYNJGFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28ClN3/c1-4-8-19-12-15-6-7-17(16(18)11-15)21-10-9-20(5-2)14(3)13-21/h6-7,11,14,19H,4-5,8-10,12-13H2,1-3H3.
What are the key properties of N-[[3-chloro-4-(4-ethyl-3-methylpiperazin-1-yl)phenyl]methyl]propan-1-amine?
N-[[3-chloro-4-(4-ethyl-3-methylpiperazin-1-yl)phenyl]methyl]propan-1-amine has a molecular weight of 309.89 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-chloro-4-(4-ethyl-3-methylpiperazin-1-yl)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 81144404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).