N-[cycloocten-1-yl-(3-ethyl-1,4-dithian-2-yl)methyl]propan-1-amine

C18H33NS2 — CID 106654173

IUPACN-[cycloocten-1-yl-(3-ethyl-1,4-dithian-2-yl)methyl]propan-1-amine
SMILESCCCNC(C1=CCCCCCC1)C1SCCSC1CC
InChIInChI=1S/C18H33NS2/c1-3-12-19-17(15-10-8-6-5-7-9-11-15)18-16(4-2)20-13-14-21-18/h10,16-19H,3-9,11-14H2,1-2H3
InChIKeyXFRYMOCZLRISEH-UHFFFAOYSA-N
MW327.60 g/mol
LogP5.26
Rot. Bonds6

About N-[cycloocten-1-yl-(3-ethyl-1,4-dithian-2-yl)methyl]propan-1-amine

N-[cycloocten-1-yl-(3-ethyl-1,4-dithian-2-yl)methyl]propan-1-amine (PubChem CID 106654173) has the molecular formula C18H33NS2 and a molecular weight of 327.60 g/mol. Its IUPAC name is N-[cycloocten-1-yl-(3-ethyl-1,4-dithian-2-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[cycloocten-1-yl-(3-ethyl-1,4-dithian-2-yl)methyl]propan-1-amine
PubChem CID106654173
Molecular FormulaC18H33NS2
Molecular Weight327.60 g/mol
Exact Mass327.21
IUPAC NameN-[cycloocten-1-yl-(3-ethyl-1,4-dithian-2-yl)methyl]propan-1-amine
SMILESCCCNC(C1=CCCCCCC1)C1SCCSC1CC
InChIInChI=1S/C18H33NS2/c1-3-12-19-17(15-10-8-6-5-7-9-11-15)18-16(4-2)20-13-14-21-18/h10,16-19H,3-9,11-14H2,1-2H3
InChIKeyXFRYMOCZLRISEH-UHFFFAOYSA-N
XLogP5.26
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.60
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[cyclohexen-1-yl-(3-ethyl-1,4-dithian-2-yl)methyl]ethanamine
CID 106654169
N-[cyclohexen-1-yl-(3-methyl-1,4-dithian-2-yl)methyl]propan-1-amine
CID 106654161
N-[cyclohepten-1-yl-(2,2,3,3-tetramethylcyclopropyl)methyl]propan-1-amine
CID 66477456
N-[(3,5-difluorophenyl)-(3-ethyl-1,4-dithian-2-yl)methyl]propan-1-amine
CID 115388261
N-[cyclohexen-1-yl(oxan-4-yl)methyl]propan-1-amine
CID 55133142
N-[cycloocten-1-yl(oxolan-3-yl)methyl]propan-1-amine
CID 106653224
N-[cycloocten-1-yl-(4,4-difluorocyclohexyl)methyl]propan-1-amine
CID 106656859
N-[(3-ethyl-1,4-dithian-2-yl)-(5-fluoro-2-methylphenyl)methyl]propan-1-amine
CID 115388258
N-[(3-chlorothiophen-2-yl)-(3-ethyl-1,4-dithian-2-yl)methyl]propan-1-amine
CID 107360084
N-[(3-ethyl-1,4-dithian-2-yl)-(4-methyl-3-pyridinyl)methyl]propan-1-amine
CID 115388266
N-[cyclopenten-1-yl-(2-methylcyclopropyl)methyl]propan-1-amine
CID 62079995
3-[(3-ethyl-1,4-dithian-2-yl)-(propylamino)methyl]pyridin-2-amine
CID 115388238

Frequently Asked Questions

What is the IUPAC name of N-[cycloocten-1-yl-(3-ethyl-1,4-dithian-2-yl)methyl]propan-1-amine?
The IUPAC name of N-[cycloocten-1-yl-(3-ethyl-1,4-dithian-2-yl)methyl]propan-1-amine (CID 106654173) is N-[cycloocten-1-yl-(3-ethyl-1,4-dithian-2-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[cycloocten-1-yl-(3-ethyl-1,4-dithian-2-yl)methyl]propan-1-amine?
The canonical SMILES for N-[cycloocten-1-yl-(3-ethyl-1,4-dithian-2-yl)methyl]propan-1-amine is CCCNC(C1=CCCCCCC1)C1SCCSC1CC.
What is the InChIKey of N-[cycloocten-1-yl-(3-ethyl-1,4-dithian-2-yl)methyl]propan-1-amine?
The InChIKey is XFRYMOCZLRISEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33NS2/c1-3-12-19-17(15-10-8-6-5-7-9-11-15)18-16(4-2)20-13-14-21-18/h10,16-19H,3-9,11-14H2,1-2H3.
What are the key properties of N-[cycloocten-1-yl-(3-ethyl-1,4-dithian-2-yl)methyl]propan-1-amine?
N-[cycloocten-1-yl-(3-ethyl-1,4-dithian-2-yl)methyl]propan-1-amine has a molecular weight of 327.60 g/mol, XLogP of 5.26, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cycloocten-1-yl-(3-ethyl-1,4-dithian-2-yl)methyl]propan-1-amine is sourced from PubChem (CID 106654173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).