N-[[4-(4-chlorobutylsulfanyl)-3-methyl-2-pyridinyl]methyl]quinolin-3-amine

C20H22ClN3S — CID 18404202

IUPACN-[[4-(4-chlorobutylsulfanyl)-3-methyl-2-pyridinyl]methyl]quinolin-3-amine
SMILESCc1c(SCCCCCl)ccnc1CNc1cnc2ccccc2c1
InChIInChI=1S/C20H22ClN3S/c1-15-19(22-10-8-20(15)25-11-5-4-9-21)14-23-17-12-16-6-2-3-7-18(16)24-13-17/h2-3,6-8,10,12-13,23H,4-5,9,11,14H2,1H3
InChIKeySGMWQTFPHCAZFY-UHFFFAOYSA-N
MW371.94 g/mol
LogP5.66
Rot. Bonds8

About N-[[4-(4-chlorobutylsulfanyl)-3-methyl-2-pyridinyl]methyl]quinolin-3-amine

N-[[4-(4-chlorobutylsulfanyl)-3-methyl-2-pyridinyl]methyl]quinolin-3-amine (PubChem CID 18404202) has the molecular formula C20H22ClN3S and a molecular weight of 371.94 g/mol. Its IUPAC name is N-[[4-(4-chlorobutylsulfanyl)-3-methyl-2-pyridinyl]methyl]quinolin-3-amine.

Molecular Properties

Compound NameN-[[4-(4-chlorobutylsulfanyl)-3-methyl-2-pyridinyl]methyl]quinolin-3-amine
PubChem CID18404202
Molecular FormulaC20H22ClN3S
Molecular Weight371.94 g/mol
Exact Mass371.12
IUPAC NameN-[[4-(4-chlorobutylsulfanyl)-3-methyl-2-pyridinyl]methyl]quinolin-3-amine
SMILESCc1c(SCCCCCl)ccnc1CNc1cnc2ccccc2c1
InChIInChI=1S/C20H22ClN3S/c1-15-19(22-10-8-20(15)25-11-5-4-9-21)14-23-17-12-16-6-2-3-7-18(16)24-13-17/h2-3,6-8,10,12-13,23H,4-5,9,11,14H2,1H3
InChIKeySGMWQTFPHCAZFY-UHFFFAOYSA-N
XLogP5.66
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.94
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-chlorobutylsulfanyl)-3-methyl-2-pyridinyl]methyl]quinolin-3-amine?
The IUPAC name of N-[[4-(4-chlorobutylsulfanyl)-3-methyl-2-pyridinyl]methyl]quinolin-3-amine (CID 18404202) is N-[[4-(4-chlorobutylsulfanyl)-3-methyl-2-pyridinyl]methyl]quinolin-3-amine.
What is the SMILES notation for N-[[4-(4-chlorobutylsulfanyl)-3-methyl-2-pyridinyl]methyl]quinolin-3-amine?
The canonical SMILES for N-[[4-(4-chlorobutylsulfanyl)-3-methyl-2-pyridinyl]methyl]quinolin-3-amine is Cc1c(SCCCCCl)ccnc1CNc1cnc2ccccc2c1.
What is the InChIKey of N-[[4-(4-chlorobutylsulfanyl)-3-methyl-2-pyridinyl]methyl]quinolin-3-amine?
The InChIKey is SGMWQTFPHCAZFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3S/c1-15-19(22-10-8-20(15)25-11-5-4-9-21)14-23-17-12-16-6-2-3-7-18(16)24-13-17/h2-3,6-8,10,12-13,23H,4-5,9,11,14H2,1H3.
What are the key properties of N-[[4-(4-chlorobutylsulfanyl)-3-methyl-2-pyridinyl]methyl]quinolin-3-amine?
N-[[4-(4-chlorobutylsulfanyl)-3-methyl-2-pyridinyl]methyl]quinolin-3-amine has a molecular weight of 371.94 g/mol, XLogP of 5.66, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-chlorobutylsulfanyl)-3-methyl-2-pyridinyl]methyl]quinolin-3-amine is sourced from PubChem (CID 18404202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).