N-(dithiophen-2-ylmethyl)octan-1-amine

C17H25NS2 — CID 115567135

IUPACN-(dithiophen-2-ylmethyl)octan-1-amine
SMILESCCCCCCCCNC(c1cccs1)c1cccs1
InChIInChI=1S/C17H25NS2/c1-2-3-4-5-6-7-12-18-17(15-10-8-13-19-15)16-11-9-14-20-16/h8-11,13-14,17-18H,2-7,12H2,1H3
InChIKeyIZQJCVIOUURHBM-UHFFFAOYSA-N
MW307.53 g/mol
LogP5.85
Rot. Bonds10

About N-(dithiophen-2-ylmethyl)octan-1-amine

N-(dithiophen-2-ylmethyl)octan-1-amine (PubChem CID 115567135) has the molecular formula C17H25NS2 and a molecular weight of 307.53 g/mol. Its IUPAC name is N-(dithiophen-2-ylmethyl)octan-1-amine.

Molecular Properties

Compound NameN-(dithiophen-2-ylmethyl)octan-1-amine
PubChem CID115567135
Molecular FormulaC17H25NS2
Molecular Weight307.53 g/mol
Exact Mass307.14
IUPAC NameN-(dithiophen-2-ylmethyl)octan-1-amine
SMILESCCCCCCCCNC(c1cccs1)c1cccs1
InChIInChI=1S/C17H25NS2/c1-2-3-4-5-6-7-12-18-17(15-10-8-13-19-15)16-11-9-14-20-16/h8-11,13-14,17-18H,2-7,12H2,1H3
InChIKeyIZQJCVIOUURHBM-UHFFFAOYSA-N
XLogP5.85
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.53
LogP ≤ 55.85
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-[(1R)-1-thiophen-2-ylethyl]heptan-1-amine
CID 81398404
N-(1-thiophen-2-ylbutyl)decan-1-amine
CID 63491380
2-(pentylamino)-1-thiophen-2-ylpropan-1-ol
CID 82314420
N-(dithiophen-2-ylmethyl)-3-methylsulfonylpropan-1-amine
CID 54905323
N-(dithiophen-2-ylmethyl)-3-methylbutan-1-amine
CID 43760503
N-(dithiophen-2-ylmethyl)-2-methoxyethanamine
CID 43756292
N-ethyl-1-thiophen-2-ylundecan-1-amine
CID 55186605
2-tetradecan-7-ylthiophene
CID 137450901
N-benzhydryldecan-1-amine
CID 57251579
N-benzhydryloctan-1-amine;hydrate
CID 173441566
N-benzhydrylhexan-1-amine;hydrate
CID 173442267
N-benzhydrylhexan-1-amine;hydrochloride
CID 173426900

Frequently Asked Questions

What is the IUPAC name of N-(dithiophen-2-ylmethyl)octan-1-amine?
The IUPAC name of N-(dithiophen-2-ylmethyl)octan-1-amine (CID 115567135) is N-(dithiophen-2-ylmethyl)octan-1-amine.
What is the SMILES notation for N-(dithiophen-2-ylmethyl)octan-1-amine?
The canonical SMILES for N-(dithiophen-2-ylmethyl)octan-1-amine is CCCCCCCCNC(c1cccs1)c1cccs1.
What is the InChIKey of N-(dithiophen-2-ylmethyl)octan-1-amine?
The InChIKey is IZQJCVIOUURHBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NS2/c1-2-3-4-5-6-7-12-18-17(15-10-8-13-19-15)16-11-9-14-20-16/h8-11,13-14,17-18H,2-7,12H2,1H3.
What are the key properties of N-(dithiophen-2-ylmethyl)octan-1-amine?
N-(dithiophen-2-ylmethyl)octan-1-amine has a molecular weight of 307.53 g/mol, XLogP of 5.85, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(dithiophen-2-ylmethyl)octan-1-amine is sourced from PubChem (CID 115567135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).