N-[[3-chloro-4-(4-cyclopropylpiperazin-1-yl)phenyl]methyl]ethanamine

C16H24ClN3 — CID 81149173

IUPACN-[[3-chloro-4-(4-cyclopropylpiperazin-1-yl)phenyl]methyl]ethanamine
SMILESCCNCc1ccc(N2CCN(C3CC3)CC2)c(Cl)c1
InChIInChI=1S/C16H24ClN3/c1-2-18-12-13-3-6-16(15(17)11-13)20-9-7-19(8-10-20)14-4-5-14/h3,6,11,14,18H,2,4-5,7-10,12H2,1H3
InChIKeyPIDNJBHPABDTRG-UHFFFAOYSA-N
MW293.84 g/mol
LogP2.73
Rot. Bonds5

About N-[[3-chloro-4-(4-cyclopropylpiperazin-1-yl)phenyl]methyl]ethanamine

N-[[3-chloro-4-(4-cyclopropylpiperazin-1-yl)phenyl]methyl]ethanamine (PubChem CID 81149173) has the molecular formula C16H24ClN3 and a molecular weight of 293.84 g/mol. Its IUPAC name is N-[[3-chloro-4-(4-cyclopropylpiperazin-1-yl)phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[3-chloro-4-(4-cyclopropylpiperazin-1-yl)phenyl]methyl]ethanamine
PubChem CID81149173
Molecular FormulaC16H24ClN3
Molecular Weight293.84 g/mol
Exact Mass293.17
IUPAC NameN-[[3-chloro-4-(4-cyclopropylpiperazin-1-yl)phenyl]methyl]ethanamine
SMILESCCNCc1ccc(N2CCN(C3CC3)CC2)c(Cl)c1
InChIInChI=1S/C16H24ClN3/c1-2-18-12-13-3-6-16(15(17)11-13)20-9-7-19(8-10-20)14-4-5-14/h3,6,11,14,18H,2,4-5,7-10,12H2,1H3
InChIKeyPIDNJBHPABDTRG-UHFFFAOYSA-N
XLogP2.73
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.84
LogP ≤ 52.73
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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Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-4-(4-cyclopropylpiperazin-1-yl)phenyl]methyl]ethanamine?
The IUPAC name of N-[[3-chloro-4-(4-cyclopropylpiperazin-1-yl)phenyl]methyl]ethanamine (CID 81149173) is N-[[3-chloro-4-(4-cyclopropylpiperazin-1-yl)phenyl]methyl]ethanamine.
What is the SMILES notation for N-[[3-chloro-4-(4-cyclopropylpiperazin-1-yl)phenyl]methyl]ethanamine?
The canonical SMILES for N-[[3-chloro-4-(4-cyclopropylpiperazin-1-yl)phenyl]methyl]ethanamine is CCNCc1ccc(N2CCN(C3CC3)CC2)c(Cl)c1.
What is the InChIKey of N-[[3-chloro-4-(4-cyclopropylpiperazin-1-yl)phenyl]methyl]ethanamine?
The InChIKey is PIDNJBHPABDTRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClN3/c1-2-18-12-13-3-6-16(15(17)11-13)20-9-7-19(8-10-20)14-4-5-14/h3,6,11,14,18H,2,4-5,7-10,12H2,1H3.
What are the key properties of N-[[3-chloro-4-(4-cyclopropylpiperazin-1-yl)phenyl]methyl]ethanamine?
N-[[3-chloro-4-(4-cyclopropylpiperazin-1-yl)phenyl]methyl]ethanamine has a molecular weight of 293.84 g/mol, XLogP of 2.73, 5 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-cyclopropylpiperazin-1-yl)phenyl]methyl]ethanamine is sourced from PubChem (CID 81149173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).