N-[3-(3,5-dimethyl-6-methylsulfanylcyclohex-3-en-1-yl)propyl]pentan-2-amine

C17H33NS — CID 146635349

IUPACN-[3-(3,5-dimethyl-6-methylsulfanylcyclohex-3-en-1-yl)propyl]pentan-2-amine
SMILESCCCC(C)NCCCC1CC(C)=CC(C)C1SC
InChIInChI=1S/C17H33NS/c1-6-8-15(4)18-10-7-9-16-12-13(2)11-14(3)17(16)19-5/h11,14-18H,6-10,12H2,1-5H3
InChIKeyAUZBZMLPDREHOL-UHFFFAOYSA-N
MW283.53 g/mol
LogP4.88
Rot. Bonds8

About N-[3-(3,5-dimethyl-6-methylsulfanylcyclohex-3-en-1-yl)propyl]pentan-2-amine

N-[3-(3,5-dimethyl-6-methylsulfanylcyclohex-3-en-1-yl)propyl]pentan-2-amine (PubChem CID 146635349) has the molecular formula C17H33NS and a molecular weight of 283.53 g/mol. Its IUPAC name is N-[3-(3,5-dimethyl-6-methylsulfanylcyclohex-3-en-1-yl)propyl]pentan-2-amine.

Molecular Properties

Compound NameN-[3-(3,5-dimethyl-6-methylsulfanylcyclohex-3-en-1-yl)propyl]pentan-2-amine
PubChem CID146635349
Molecular FormulaC17H33NS
Molecular Weight283.53 g/mol
Exact Mass283.23
IUPAC NameN-[3-(3,5-dimethyl-6-methylsulfanylcyclohex-3-en-1-yl)propyl]pentan-2-amine
SMILESCCCC(C)NCCCC1CC(C)=CC(C)C1SC
InChIInChI=1S/C17H33NS/c1-6-8-15(4)18-10-7-9-16-12-13(2)11-14(3)17(16)19-5/h11,14-18H,6-10,12H2,1-5H3
InChIKeyAUZBZMLPDREHOL-UHFFFAOYSA-N
XLogP4.88
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.53
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3,5-dimethyl-6-methylsulfanylcyclohex-3-en-1-yl)propyl]pentan-2-amine?
The IUPAC name of N-[3-(3,5-dimethyl-6-methylsulfanylcyclohex-3-en-1-yl)propyl]pentan-2-amine (CID 146635349) is N-[3-(3,5-dimethyl-6-methylsulfanylcyclohex-3-en-1-yl)propyl]pentan-2-amine.
What is the SMILES notation for N-[3-(3,5-dimethyl-6-methylsulfanylcyclohex-3-en-1-yl)propyl]pentan-2-amine?
The canonical SMILES for N-[3-(3,5-dimethyl-6-methylsulfanylcyclohex-3-en-1-yl)propyl]pentan-2-amine is CCCC(C)NCCCC1CC(C)=CC(C)C1SC.
What is the InChIKey of N-[3-(3,5-dimethyl-6-methylsulfanylcyclohex-3-en-1-yl)propyl]pentan-2-amine?
The InChIKey is AUZBZMLPDREHOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33NS/c1-6-8-15(4)18-10-7-9-16-12-13(2)11-14(3)17(16)19-5/h11,14-18H,6-10,12H2,1-5H3.
What are the key properties of N-[3-(3,5-dimethyl-6-methylsulfanylcyclohex-3-en-1-yl)propyl]pentan-2-amine?
N-[3-(3,5-dimethyl-6-methylsulfanylcyclohex-3-en-1-yl)propyl]pentan-2-amine has a molecular weight of 283.53 g/mol, XLogP of 4.88, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,5-dimethyl-6-methylsulfanylcyclohex-3-en-1-yl)propyl]pentan-2-amine is sourced from PubChem (CID 146635349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).