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'}

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Related Compounds

N-[[2-(2-methylpropylsulfanyl)quinolin-3-yl]methyl]propan-1-amine
CID 63808487
N-[(2-propan-2-ylsulfanylquinolin-3-yl)methyl]propan-1-amine
CID 55238495
N-[[2-(3-methoxypropylsulfanyl)quinolin-3-yl]methyl]ethanamine
CID 63857806
N-[[2-(3-methylbutan-2-ylsulfanyl)quinolin-3-yl]methyl]propan-1-amine
CID 107761589
2-[3-[(2-methoxyethylamino)methyl]quinolin-2-yl]sulfanylethanol
CID 63809105
3-[3-[(2-methylpropylamino)methyl]quinolin-2-yl]sulfanylpropan-1-ol
CID 66128985
N-[[2-(1H-imidazol-2-ylsulfanyl)quinolin-3-yl]methyl]propan-1-amine
CID 107783164
2-methoxy-N-[[2-(2-methylpropylsulfanyl)quinolin-3-yl]methyl]ethanamine
CID 63809207
3-[3-(ethylaminomethyl)quinolin-2-yl]sulfanyl-2-methylpropan-1-ol
CID 66102998
N-(quinolino[3,2-a]acridin-6-ylmethyl)propan-1-amine
CID 15546843
N-methyl-1-[2-(2-methylsulfonylethylsulfanyl)quinolin-3-yl]methanamine
CID 63804478
acridine;heptane
CID 158562494

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).