N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-4-methylsulfanylbutan-2-amine

C14H27NS — CID 103277087

IUPACN-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-4-methylsulfanylbutan-2-amine
SMILESCSCCC(C)NCC1CC(C)=CC(C)C1
InChIInChI=1S/C14H27NS/c1-11-7-12(2)9-14(8-11)10-15-13(3)5-6-16-4/h7,11,13-15H,5-6,8-10H2,1-4H3
InChIKeyQFLKPSGNUDKGQK-UHFFFAOYSA-N
MW241.44 g/mol
LogP3.71
Rot. Bonds6

About N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-4-methylsulfanylbutan-2-amine

N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-4-methylsulfanylbutan-2-amine (PubChem CID 103277087) has the molecular formula C14H27NS and a molecular weight of 241.44 g/mol. Its IUPAC name is N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-4-methylsulfanylbutan-2-amine.

Molecular Properties

Compound NameN-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-4-methylsulfanylbutan-2-amine
PubChem CID103277087
Molecular FormulaC14H27NS
Molecular Weight241.44 g/mol
Exact Mass241.19
IUPAC NameN-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-4-methylsulfanylbutan-2-amine
SMILESCSCCC(C)NCC1CC(C)=CC(C)C1
InChIInChI=1S/C14H27NS/c1-11-7-12(2)9-14(8-11)10-15-13(3)5-6-16-4/h7,11,13-15H,5-6,8-10H2,1-4H3
InChIKeyQFLKPSGNUDKGQK-UHFFFAOYSA-N
XLogP3.71
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.44
LogP ≤ 53.71
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

N-[(2,6-dimethylcyclohex-2-en-1-yl)methyl]-4-methylsulfonylbutan-2-amine
CID 121516694
Methylthio-octahydroisoquinoline
CID 129817782
N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
CID 106427251
3-[(4R)-4-methylcyclohexen-1-yl]-N-propan-2-ylbutan-1-amine
CID 21158872
3-[(4S)-4-methylcyclohexen-1-yl]-N-propan-2-ylbutan-1-amine
CID 21158878
2-methylsulfanyl-2,3,4,5,5a,8,9,9a-octahydro-1H-1-benzazepine
CID 67912947
(6S)-2,3,4-trimethyl-5-methylidene-6-(2-methylsulfanylethyl)piperidine
CID 68187026
2,6-Dimethyl-3-(5-methylthiolan-2-yl)cyclohex-3-en-1-amine
CID 71166149
(5S)-5-ethenyl-3-methyl-4-methylsulfanylcyclohex-3-en-1-amine
CID 89073703
3-[(1S,2R)-2-methyl-4-(propylaminomethyl)cyclohex-3-en-1-yl]propane-1-thiol
CID 117861843
4-(7-Methyl-2,3,4,5-tetrahydrothiepin-2-yl)piperidine
CID 123393048
3,4,11-Trimethyl-2-thia-10-azabicyclo[5.5.0]dodec-1(7)-ene
CID 123469460

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-4-methylsulfanylbutan-2-amine?
The IUPAC name of N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-4-methylsulfanylbutan-2-amine (CID 103277087) is N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-4-methylsulfanylbutan-2-amine.
What is the SMILES notation for N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-4-methylsulfanylbutan-2-amine?
The canonical SMILES for N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-4-methylsulfanylbutan-2-amine is CSCCC(C)NCC1CC(C)=CC(C)C1.
What is the InChIKey of N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-4-methylsulfanylbutan-2-amine?
The InChIKey is QFLKPSGNUDKGQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NS/c1-11-7-12(2)9-14(8-11)10-15-13(3)5-6-16-4/h7,11,13-15H,5-6,8-10H2,1-4H3.
What are the key properties of N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-4-methylsulfanylbutan-2-amine?
N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-4-methylsulfanylbutan-2-amine has a molecular weight of 241.44 g/mol, XLogP of 3.71, 6 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]-4-methylsulfanylbutan-2-amine is sourced from PubChem (CID 103277087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).