N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2-methylsulfanylpropan-1-amine

C13H25NS — CID 103277077

IUPACN-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2-methylsulfanylpropan-1-amine
SMILESCSC(C)CNCC1CC(C)=CC(C)C1
InChIInChI=1S/C13H25NS/c1-10-5-11(2)7-13(6-10)9-14-8-12(3)15-4/h5,10,12-14H,6-9H2,1-4H3
InChIKeyXWALUYHRNYRENW-UHFFFAOYSA-N
MW227.42 g/mol
LogP3.32
Rot. Bonds5

About N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2-methylsulfanylpropan-1-amine

N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2-methylsulfanylpropan-1-amine (PubChem CID 103277077) has the molecular formula C13H25NS and a molecular weight of 227.42 g/mol. Its IUPAC name is N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2-methylsulfanylpropan-1-amine.

Molecular Properties

Compound NameN-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2-methylsulfanylpropan-1-amine
PubChem CID103277077
Molecular FormulaC13H25NS
Molecular Weight227.42 g/mol
Exact Mass227.17
IUPAC NameN-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2-methylsulfanylpropan-1-amine
SMILESCSC(C)CNCC1CC(C)=CC(C)C1
InChIInChI=1S/C13H25NS/c1-10-5-11(2)7-13(6-10)9-14-8-12(3)15-4/h5,10,12-14H,6-9H2,1-4H3
InChIKeyXWALUYHRNYRENW-UHFFFAOYSA-N
XLogP3.32
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.42
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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N-(cyclohex-3-en-1-ylmethyl)-2-(trifluoromethylsulfanyl)ethanamine
CID 115584877
2-methyl-N-[(2,4,6-trimethylcyclohex-3-en-1-yl)methyl]propan-1-amine
CID 2855187
3-[(1S,2R)-2-methyl-4-(propylaminomethyl)cyclohex-3-en-1-yl]propane-1-thiol
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6-cyclohexyl-6-ethenyl-3-methylsulfanyl-2,3-dihydro-1H-pyridine
CID 123173450
4-(7-Methyl-2,3,4,5-tetrahydrothiepin-2-yl)piperidine
CID 123393048
N-[2-(2,6-dimethyl-4-propylcyclohex-3-en-1-yl)sulfanylethyl]-3,7-dimethylocta-2,6-dien-1-amine
CID 123631164
3,4-Dimethyl-2-thia-10-azabicyclo[5.5.0]dodec-1(7)-ene
CID 123798516
N-[2-(3-methylsulfanyl-1,2,8,9,10,10a-hexahydrobenzo[8]annulen-7-yl)ethyl]propan-2-amine
CID 123952870
N-methyl-1-(2-methyl-3-prop-1-en-2-ylsulfanylcyclohex-2-en-1-yl)methanamine
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Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2-methylsulfanylpropan-1-amine?
The IUPAC name of N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2-methylsulfanylpropan-1-amine (CID 103277077) is N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2-methylsulfanylpropan-1-amine.
What is the SMILES notation for N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2-methylsulfanylpropan-1-amine?
The canonical SMILES for N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2-methylsulfanylpropan-1-amine is CSC(C)CNCC1CC(C)=CC(C)C1.
What is the InChIKey of N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2-methylsulfanylpropan-1-amine?
The InChIKey is XWALUYHRNYRENW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NS/c1-10-5-11(2)7-13(6-10)9-14-8-12(3)15-4/h5,10,12-14H,6-9H2,1-4H3.
What are the key properties of N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2-methylsulfanylpropan-1-amine?
N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2-methylsulfanylpropan-1-amine has a molecular weight of 227.42 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2-methylsulfanylpropan-1-amine is sourced from PubChem (CID 103277077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).