N-(4-pyridin-4-ylsulfanylbutyl)octan-1-amine

C17H30N2S — CID 19079129

IUPACN-(4-pyridin-4-ylsulfanylbutyl)octan-1-amine
SMILESCCCCCCCCNCCCCSc1ccncc1
InChIInChI=1S/C17H30N2S/c1-2-3-4-5-6-7-12-18-13-8-9-16-20-17-10-14-19-15-11-17/h10-11,14-15,18H,2-9,12-13,16H2,1H3
InChIKeyJPBTXBQIMWUCTL-UHFFFAOYSA-N
MW294.51 g/mol
LogP4.90
Rot. Bonds13

About N-(4-pyridin-4-ylsulfanylbutyl)octan-1-amine

N-(4-pyridin-4-ylsulfanylbutyl)octan-1-amine (PubChem CID 19079129) has the molecular formula C17H30N2S and a molecular weight of 294.51 g/mol. Its IUPAC name is N-(4-pyridin-4-ylsulfanylbutyl)octan-1-amine.

Molecular Properties

Compound NameN-(4-pyridin-4-ylsulfanylbutyl)octan-1-amine
PubChem CID19079129
Molecular FormulaC17H30N2S
Molecular Weight294.51 g/mol
Exact Mass294.21
IUPAC NameN-(4-pyridin-4-ylsulfanylbutyl)octan-1-amine
SMILESCCCCCCCCNCCCCSc1ccncc1
InChIInChI=1S/C17H30N2S/c1-2-3-4-5-6-7-12-18-13-8-9-16-20-17-10-14-19-15-11-17/h10-11,14-15,18H,2-9,12-13,16H2,1H3
InChIKeyJPBTXBQIMWUCTL-UHFFFAOYSA-N
XLogP4.90
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.51
LogP ≤ 54.90
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

4-octadecylsulfanylpyridine
CID 177449547
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CID 15295248
N-(2-pyridin-4-ylethyl)heptan-1-amine
CID 60904179
N-[2-(4-chlorophenyl)sulfanylethyl]hexan-1-amine
CID 60661954
N-(4-pyridin-4-ylsulfanylbutyl)propanamide;dihydrochloride
CID 19079083
4-(3-pyridin-4-ylsulfanylpropylsulfanyl)pyridine;dihydrofluoride
CID 159237641
N-[2-(4-bromophenyl)sulfanylethyl]pentan-1-amine
CID 60690697
N-octyl-4-octylsulfanylaniline;hydrochloride
CID 45049675
1-hexylsulfanyl-4-(4-undecylsulfanylphenyl)benzene
CID 70387626
nickel;octylsulfanylbenzene
CID 157277722
1-dodecylsulfanyl-4-methylsulfanylbenzene
CID 146260586

Frequently Asked Questions

What is the IUPAC name of N-(4-pyridin-4-ylsulfanylbutyl)octan-1-amine?
The IUPAC name of N-(4-pyridin-4-ylsulfanylbutyl)octan-1-amine (CID 19079129) is N-(4-pyridin-4-ylsulfanylbutyl)octan-1-amine.
What is the SMILES notation for N-(4-pyridin-4-ylsulfanylbutyl)octan-1-amine?
The canonical SMILES for N-(4-pyridin-4-ylsulfanylbutyl)octan-1-amine is CCCCCCCCNCCCCSc1ccncc1.
What is the InChIKey of N-(4-pyridin-4-ylsulfanylbutyl)octan-1-amine?
The InChIKey is JPBTXBQIMWUCTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2S/c1-2-3-4-5-6-7-12-18-13-8-9-16-20-17-10-14-19-15-11-17/h10-11,14-15,18H,2-9,12-13,16H2,1H3.
What are the key properties of N-(4-pyridin-4-ylsulfanylbutyl)octan-1-amine?
N-(4-pyridin-4-ylsulfanylbutyl)octan-1-amine has a molecular weight of 294.51 g/mol, XLogP of 4.90, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-pyridin-4-ylsulfanylbutyl)octan-1-amine is sourced from PubChem (CID 19079129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).