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

C15H27NS2 — CID 106654161

IUPACN-[cyclohexen-1-yl-(3-methyl-1,4-dithian-2-yl)methyl]propan-1-amine
SMILESCCCNC(C1=CCCCC1)C1SCCSC1C
InChIInChI=1S/C15H27NS2/c1-3-9-16-14(13-7-5-4-6-8-13)15-12(2)17-10-11-18-15/h7,12,14-16H,3-6,8-11H2,1-2H3
InChIKeyXSOQIOBQKPCZLG-UHFFFAOYSA-N
MW285.52 g/mol
LogP4.09
Rot. Bonds5

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

N-[cyclohexen-1-yl-(3-methyl-1,4-dithian-2-yl)methyl]propan-1-amine (PubChem CID 106654161) has the molecular formula C15H27NS2 and a molecular weight of 285.52 g/mol. Its IUPAC name is N-[cyclohexen-1-yl-(3-methyl-1,4-dithian-2-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[cyclohexen-1-yl-(3-methyl-1,4-dithian-2-yl)methyl]propan-1-amine
PubChem CID106654161
Molecular FormulaC15H27NS2
Molecular Weight285.52 g/mol
Exact Mass285.16
IUPAC NameN-[cyclohexen-1-yl-(3-methyl-1,4-dithian-2-yl)methyl]propan-1-amine
SMILESCCCNC(C1=CCCCC1)C1SCCSC1C
InChIInChI=1S/C15H27NS2/c1-3-9-16-14(13-7-5-4-6-8-13)15-12(2)17-10-11-18-15/h7,12,14-16H,3-6,8-11H2,1-2H3
InChIKeyXSOQIOBQKPCZLG-UHFFFAOYSA-N
XLogP4.09
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.52
LogP ≤ 54.09
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-[cycloocten-1-yl-(3-ethyl-1,4-dithian-2-yl)methyl]propan-1-amine
CID 106654173
N-[cyclohexen-1-yl-(3-ethyl-1,4-dithian-2-yl)methyl]ethanamine
CID 106654169
N-[cyclohepten-1-yl-(2,2,3,3-tetramethylcyclopropyl)methyl]propan-1-amine
CID 66477456
N-[cyclopenten-1-yl-(2-methylcyclopropyl)methyl]propan-1-amine
CID 62079995
N-[cyclohexen-1-yl(oxan-4-yl)methyl]propan-1-amine
CID 55133142
N-[(4-ethoxyphenyl)-(3-methyl-1,4-dithian-2-yl)methyl]propan-1-amine
CID 115387279
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-methyl-1,4-dithian-2-yl)-(6-methyl-3-pyridinyl)methyl]propan-1-amine
CID 115387398
N-[(4-bromo-1-methylpyrazol-5-yl)-(3-methyl-1,4-dithian-2-yl)methyl]propan-1-amine
CID 114659560
N-[(5-bromo-2-fluorophenyl)-(3-methyl-1,4-dithian-2-yl)methyl]propan-1-amine
CID 115387455
N-[(3-methyl-1,4-dithian-2-yl)-(2-propylpyrazol-3-yl)methyl]propan-1-amine
CID 115387314

Frequently Asked Questions

What is the IUPAC name of N-[cyclohexen-1-yl-(3-methyl-1,4-dithian-2-yl)methyl]propan-1-amine?
The IUPAC name of N-[cyclohexen-1-yl-(3-methyl-1,4-dithian-2-yl)methyl]propan-1-amine (CID 106654161) is N-[cyclohexen-1-yl-(3-methyl-1,4-dithian-2-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[cyclohexen-1-yl-(3-methyl-1,4-dithian-2-yl)methyl]propan-1-amine?
The canonical SMILES for N-[cyclohexen-1-yl-(3-methyl-1,4-dithian-2-yl)methyl]propan-1-amine is CCCNC(C1=CCCCC1)C1SCCSC1C.
What is the InChIKey of N-[cyclohexen-1-yl-(3-methyl-1,4-dithian-2-yl)methyl]propan-1-amine?
The InChIKey is XSOQIOBQKPCZLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NS2/c1-3-9-16-14(13-7-5-4-6-8-13)15-12(2)17-10-11-18-15/h7,12,14-16H,3-6,8-11H2,1-2H3.
What are the key properties of N-[cyclohexen-1-yl-(3-methyl-1,4-dithian-2-yl)methyl]propan-1-amine?
N-[cyclohexen-1-yl-(3-methyl-1,4-dithian-2-yl)methyl]propan-1-amine has a molecular weight of 285.52 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyclohexen-1-yl-(3-methyl-1,4-dithian-2-yl)methyl]propan-1-amine is sourced from PubChem (CID 106654161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).