N-[(6-chloroquinolin-8-yl)methyl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanamine

C18H21ClN4 — CID 71916752

IUPACN-[(6-chloroquinolin-8-yl)methyl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanamine
SMILESCc1nn(C)c(C)c1CCNCc1cc(Cl)cc2cccnc12
InChIInChI=1S/C18H21ClN4/c1-12-17(13(2)23(3)22-12)6-8-20-11-15-10-16(19)9-14-5-4-7-21-18(14)15/h4-5,7,9-10,20H,6,8,11H2,1-3H3
InChIKeyYXQFAGJXYUNZAT-UHFFFAOYSA-N
MW328.85 g/mol
LogP3.57
Rot. Bonds5

About N-[(6-chloroquinolin-8-yl)methyl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanamine

N-[(6-chloroquinolin-8-yl)methyl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanamine (PubChem CID 71916752) has the molecular formula C18H21ClN4 and a molecular weight of 328.85 g/mol. Its IUPAC name is N-[(6-chloroquinolin-8-yl)methyl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanamine.

Molecular Properties

Compound NameN-[(6-chloroquinolin-8-yl)methyl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanamine
PubChem CID71916752
Molecular FormulaC18H21ClN4
Molecular Weight328.85 g/mol
Exact Mass328.15
IUPAC NameN-[(6-chloroquinolin-8-yl)methyl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanamine
SMILESCc1nn(C)c(C)c1CCNCc1cc(Cl)cc2cccnc12
InChIInChI=1S/C18H21ClN4/c1-12-17(13(2)23(3)22-12)6-8-20-11-15-10-16(19)9-14-5-4-7-21-18(14)15/h4-5,7,9-10,20H,6,8,11H2,1-3H3
InChIKeyYXQFAGJXYUNZAT-UHFFFAOYSA-N
XLogP3.57
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.85
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(6-chloroquinolin-8-yl)methyl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanamine?
The IUPAC name of N-[(6-chloroquinolin-8-yl)methyl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanamine (CID 71916752) is N-[(6-chloroquinolin-8-yl)methyl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanamine.
What is the SMILES notation for N-[(6-chloroquinolin-8-yl)methyl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanamine?
The canonical SMILES for N-[(6-chloroquinolin-8-yl)methyl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanamine is Cc1nn(C)c(C)c1CCNCc1cc(Cl)cc2cccnc12.
What is the InChIKey of N-[(6-chloroquinolin-8-yl)methyl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanamine?
The InChIKey is YXQFAGJXYUNZAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4/c1-12-17(13(2)23(3)22-12)6-8-20-11-15-10-16(19)9-14-5-4-7-21-18(14)15/h4-5,7,9-10,20H,6,8,11H2,1-3H3.
What are the key properties of N-[(6-chloroquinolin-8-yl)methyl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanamine?
N-[(6-chloroquinolin-8-yl)methyl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanamine has a molecular weight of 328.85 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-chloroquinolin-8-yl)methyl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanamine is sourced from PubChem (CID 71916752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).