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

C15H29NS — CID 103277134

IUPACN-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-4-ethylsulfanylbutan-2-amine
SMILESCCSCCC(C)NCC1CC(C)=CC(C)C1
InChIInChI=1S/C15H29NS/c1-5-17-7-6-14(4)16-11-15-9-12(2)8-13(3)10-15/h8,12,14-16H,5-7,9-11H2,1-4H3
InChIKeyJYOXMVRROIFBFI-UHFFFAOYSA-N
MW255.47 g/mol
LogP4.10
Rot. Bonds7

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

N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-4-ethylsulfanylbutan-2-amine (PubChem CID 103277134) has the molecular formula C15H29NS and a molecular weight of 255.47 g/mol. Its IUPAC name is N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-4-ethylsulfanylbutan-2-amine.

Molecular Properties

Compound NameN-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-4-ethylsulfanylbutan-2-amine
PubChem CID103277134
Molecular FormulaC15H29NS
Molecular Weight255.47 g/mol
Exact Mass255.20
IUPAC NameN-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-4-ethylsulfanylbutan-2-amine
SMILESCCSCCC(C)NCC1CC(C)=CC(C)C1
InChIInChI=1S/C15H29NS/c1-5-17-7-6-14(4)16-11-15-9-12(2)8-13(3)10-15/h8,12,14-16H,5-7,9-11H2,1-4H3
InChIKeyJYOXMVRROIFBFI-UHFFFAOYSA-N
XLogP4.10
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.47
LogP ≤ 54.10
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'}

Analyze N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-4-ethylsulfanylbutan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2,6-Dimethylhept-5-en-1-yl)-1,3-thiazolidine
CID 3058776
N-[(2,6-dimethylcyclohex-2-en-1-yl)methyl]-4-methylsulfonylbutan-2-amine
CID 121516694
N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
CID 106427251
2-methylsulfanyl-2,3,4,5,5a,8,9,9a-octahydro-1H-1-benzazepine
CID 67912947
2,6-Dimethyl-3-(5-methylthiolan-2-yl)cyclohex-3-en-1-amine
CID 71166149
6-Methyl-2,3,4,4a,5,8,9,9a-octahydrocyclohepta[b][1,4]thiazine
CID 91482375
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
6-[(2,6-Dimethylcyclohexen-1-yl)sulfanylmethyl]piperidine-2-carbothialdehyde
CID 123496182
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

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-4-ethylsulfanylbutan-2-amine?
The IUPAC name of N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-4-ethylsulfanylbutan-2-amine (CID 103277134) is N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-4-ethylsulfanylbutan-2-amine.
What is the SMILES notation for N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-4-ethylsulfanylbutan-2-amine?
The canonical SMILES for N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-4-ethylsulfanylbutan-2-amine is CCSCCC(C)NCC1CC(C)=CC(C)C1.
What is the InChIKey of N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-4-ethylsulfanylbutan-2-amine?
The InChIKey is JYOXMVRROIFBFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NS/c1-5-17-7-6-14(4)16-11-15-9-12(2)8-13(3)10-15/h8,12,14-16H,5-7,9-11H2,1-4H3.
What are the key properties of N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-4-ethylsulfanylbutan-2-amine?
N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-4-ethylsulfanylbutan-2-amine has a molecular weight of 255.47 g/mol, XLogP of 4.10, 7 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-ethylsulfanylbutan-2-amine is sourced from PubChem (CID 103277134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).