4-N-(5-phenylsulfanylpentyl)quinoline-3,4-diamine

C20H23N3S — CID 86588279

IUPAC4-N-(5-phenylsulfanylpentyl)quinoline-3,4-diamine
SMILESNc1cnc2ccccc2c1NCCCCCSc1ccccc1
InChIInChI=1S/C20H23N3S/c21-18-15-23-19-12-6-5-11-17(19)20(18)22-13-7-2-8-14-24-16-9-3-1-4-10-16/h1,3-6,9-12,15H,2,7-8,13-14,21H2,(H,22,23)
InChIKeyRKCPLVXHIMECNZ-UHFFFAOYSA-N
MW337.49 g/mol
LogP5.19
Rot. Bonds8

About 4-N-(5-phenylsulfanylpentyl)quinoline-3,4-diamine

4-N-(5-phenylsulfanylpentyl)quinoline-3,4-diamine (PubChem CID 86588279) has the molecular formula C20H23N3S and a molecular weight of 337.49 g/mol. Its IUPAC name is 4-N-(5-phenylsulfanylpentyl)quinoline-3,4-diamine.

Molecular Properties

Compound Name4-N-(5-phenylsulfanylpentyl)quinoline-3,4-diamine
PubChem CID86588279
Molecular FormulaC20H23N3S
Molecular Weight337.49 g/mol
Exact Mass337.16
IUPAC Name4-N-(5-phenylsulfanylpentyl)quinoline-3,4-diamine
SMILESNc1cnc2ccccc2c1NCCCCCSc1ccccc1
InChIInChI=1S/C20H23N3S/c21-18-15-23-19-12-6-5-11-17(19)20(18)22-13-7-2-8-14-24-16-9-3-1-4-10-16/h1,3-6,9-12,15H,2,7-8,13-14,21H2,(H,22,23)
InChIKeyRKCPLVXHIMECNZ-UHFFFAOYSA-N
XLogP5.19
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.49
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-N-[4-[(3-aminoquinolin-4-yl)amino]butyl]quinoline-3,4-diamine
CID 149004364
4-N-(2-aminoethyl)quinoline-3,4-diamine
CID 103963227
4-N-(4-methylpentyl)quinoline-3,4-diamine
CID 103963269
4-N-[2-(2-methoxyethoxy)ethyl]quinoline-3,4-diamine
CID 103963149
3-[(3-aminoquinolin-4-yl)amino]propyl-tert-butylcarbamic acid
CID 67052445
2-[(3-aminoquinolin-4-yl)amino]acetic acid
CID 103963211
4-N-(2-but-3-enoxyethyl)quinoline-3,4-diamine
CID 106394501
tert-butyl N-[3-[(3-aminoquinolin-4-yl)amino]propyl]carbamate
CID 66958404
4-N-(2,2-difluoroethyl)quinoline-3,4-diamine
CID 103963516
4-N-(phosphanyloxymethyl)quinoline-3,4-diamine
CID 58294727
4-N-(2-pyrazol-1-ylethyl)quinoline-3,4-diamine
CID 103963005
N,N'-di(acridin-9-yl)hexadecane-1,16-diamine;dihydrochloride
CID 131881606

Frequently Asked Questions

What is the IUPAC name of 4-N-(5-phenylsulfanylpentyl)quinoline-3,4-diamine?
The IUPAC name of 4-N-(5-phenylsulfanylpentyl)quinoline-3,4-diamine (CID 86588279) is 4-N-(5-phenylsulfanylpentyl)quinoline-3,4-diamine.
What is the SMILES notation for 4-N-(5-phenylsulfanylpentyl)quinoline-3,4-diamine?
The canonical SMILES for 4-N-(5-phenylsulfanylpentyl)quinoline-3,4-diamine is Nc1cnc2ccccc2c1NCCCCCSc1ccccc1.
What is the InChIKey of 4-N-(5-phenylsulfanylpentyl)quinoline-3,4-diamine?
The InChIKey is RKCPLVXHIMECNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3S/c21-18-15-23-19-12-6-5-11-17(19)20(18)22-13-7-2-8-14-24-16-9-3-1-4-10-16/h1,3-6,9-12,15H,2,7-8,13-14,21H2,(H,22,23).
What are the key properties of 4-N-(5-phenylsulfanylpentyl)quinoline-3,4-diamine?
4-N-(5-phenylsulfanylpentyl)quinoline-3,4-diamine has a molecular weight of 337.49 g/mol, XLogP of 5.19, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(5-phenylsulfanylpentyl)quinoline-3,4-diamine is sourced from PubChem (CID 86588279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).