N-[(2-pentylsulfanylquinolin-3-yl)methyl]propan-1-amine

C18H26N2S — CID 107761456

IUPACN-[(2-pentylsulfanylquinolin-3-yl)methyl]propan-1-amine
SMILESCCCCCSc1nc2ccccc2cc1CNCCC
InChIInChI=1S/C18H26N2S/c1-3-5-8-12-21-18-16(14-19-11-4-2)13-15-9-6-7-10-17(15)20-18/h6-7,9-10,13,19H,3-5,8,11-12,14H2,1-2H3
InChIKeyFHOJNWPNGYEIJJ-UHFFFAOYSA-N
MW302.49 g/mol
LogP5.02
Rot. Bonds9

About N-[(2-pentylsulfanylquinolin-3-yl)methyl]propan-1-amine

N-[(2-pentylsulfanylquinolin-3-yl)methyl]propan-1-amine (PubChem CID 107761456) has the molecular formula C18H26N2S and a molecular weight of 302.49 g/mol. Its IUPAC name is N-[(2-pentylsulfanylquinolin-3-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(2-pentylsulfanylquinolin-3-yl)methyl]propan-1-amine
PubChem CID107761456
Molecular FormulaC18H26N2S
Molecular Weight302.49 g/mol
Exact Mass302.18
IUPAC NameN-[(2-pentylsulfanylquinolin-3-yl)methyl]propan-1-amine
SMILESCCCCCSc1nc2ccccc2cc1CNCCC
InChIInChI=1S/C18H26N2S/c1-3-5-8-12-21-18-16(14-19-11-4-2)13-15-9-6-7-10-17(15)20-18/h6-7,9-10,13,19H,3-5,8,11-12,14H2,1-2H3
InChIKeyFHOJNWPNGYEIJJ-UHFFFAOYSA-N
XLogP5.02
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.49
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[(2-pentylsulfanylquinolin-3-yl)methyl]propan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(2-pentylsulfanylquinolin-3-yl)methyl]propan-1-amine?
The IUPAC name of N-[(2-pentylsulfanylquinolin-3-yl)methyl]propan-1-amine (CID 107761456) is N-[(2-pentylsulfanylquinolin-3-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(2-pentylsulfanylquinolin-3-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(2-pentylsulfanylquinolin-3-yl)methyl]propan-1-amine is CCCCCSc1nc2ccccc2cc1CNCCC.
What is the InChIKey of N-[(2-pentylsulfanylquinolin-3-yl)methyl]propan-1-amine?
The InChIKey is FHOJNWPNGYEIJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2S/c1-3-5-8-12-21-18-16(14-19-11-4-2)13-15-9-6-7-10-17(15)20-18/h6-7,9-10,13,19H,3-5,8,11-12,14H2,1-2H3.
What are the key properties of N-[(2-pentylsulfanylquinolin-3-yl)methyl]propan-1-amine?
N-[(2-pentylsulfanylquinolin-3-yl)methyl]propan-1-amine has a molecular weight of 302.49 g/mol, XLogP of 5.02, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-pentylsulfanylquinolin-3-yl)methyl]propan-1-amine is sourced from PubChem (CID 107761456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).