1-(cyclohepten-1-yl)-N-methyl-2-propylsulfanylethanamine

C13H25NS — CID 106653117

IUPAC1-(cyclohepten-1-yl)-N-methyl-2-propylsulfanylethanamine
SMILESCCCSCC(NC)C1=CCCCCC1
InChIInChI=1S/C13H25NS/c1-3-10-15-11-13(14-2)12-8-6-4-5-7-9-12/h8,13-14H,3-7,9-11H2,1-2H3
InChIKeyXFRGKLBBRZLGOQ-UHFFFAOYSA-N
MW227.42 g/mol
LogP3.61
Rot. Bonds6

About 1-(cyclohepten-1-yl)-N-methyl-2-propylsulfanylethanamine

1-(cyclohepten-1-yl)-N-methyl-2-propylsulfanylethanamine (PubChem CID 106653117) has the molecular formula C13H25NS and a molecular weight of 227.42 g/mol. Its IUPAC name is 1-(cyclohepten-1-yl)-N-methyl-2-propylsulfanylethanamine.

Molecular Properties

Compound Name1-(cyclohepten-1-yl)-N-methyl-2-propylsulfanylethanamine
PubChem CID106653117
Molecular FormulaC13H25NS
Molecular Weight227.42 g/mol
Exact Mass227.17
IUPAC Name1-(cyclohepten-1-yl)-N-methyl-2-propylsulfanylethanamine
SMILESCCCSCC(NC)C1=CCCCCC1
InChIInChI=1S/C13H25NS/c1-3-10-15-11-13(14-2)12-8-6-4-5-7-9-12/h8,13-14H,3-7,9-11H2,1-2H3
InChIKeyXFRGKLBBRZLGOQ-UHFFFAOYSA-N
XLogP3.61
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.42
LogP ≤ 53.61
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 1-(cyclohepten-1-yl)-N-methyl-2-propylsulfanylethanamine 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-Methyl-5-(5-methyl-2,3-dihydrothiophen-2-yl)cyclohexa-2,4-dien-1-amine
CID 71166153
6-Ethyl-2-methyl-2,3,3a,4,7,7a-hexahydro-1,3-benzothiazole
CID 89272406
(3S)-N-ethyl-4-methylidene-1-methylsulfanylheptan-3-amine
CID 89354545
6-Methyl-2,3,4,4a,5,8,9,9a-octahydrocyclohepta[b][1,4]thiazine
CID 91482375
(2S)-3-methylidene-2-(2-methylsulfanylethyl)azepane
CID 118952193
4-(7-Methyl-2,3,4,5-tetrahydrothiepin-2-yl)-1,2,3,6-tetrahydropyridine
CID 123222101
3,4,10-Trimethyl-2-thia-11-azabicyclo[5.5.0]dodeca-1(7),3-diene
CID 123843389
(3S)-N-methyl-4,5-dimethylidene-1-methylsulfanylheptan-3-amine
CID 124142669
N-methyl-1-[(E)-4-methylpent-2-en-3-yl]sulfanylhexan-2-amine
CID 130378802
2-(2,3-Dihydrothiophen-5-yl)azepane;ethane
CID 143383497
4-(6-methyl-3,4-dihydro-2H-thiopyran-2-yl)-1,2,3,6-tetrahydropyridine
CID 145587805
ethane;4-methyl-N-(2-methylsulfanylethyl)cyclohex-3-en-1-amine
CID 154694584

Frequently Asked Questions

What is the IUPAC name of 1-(cyclohepten-1-yl)-N-methyl-2-propylsulfanylethanamine?
The IUPAC name of 1-(cyclohepten-1-yl)-N-methyl-2-propylsulfanylethanamine (CID 106653117) is 1-(cyclohepten-1-yl)-N-methyl-2-propylsulfanylethanamine.
What is the SMILES notation for 1-(cyclohepten-1-yl)-N-methyl-2-propylsulfanylethanamine?
The canonical SMILES for 1-(cyclohepten-1-yl)-N-methyl-2-propylsulfanylethanamine is CCCSCC(NC)C1=CCCCCC1.
What is the InChIKey of 1-(cyclohepten-1-yl)-N-methyl-2-propylsulfanylethanamine?
The InChIKey is XFRGKLBBRZLGOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NS/c1-3-10-15-11-13(14-2)12-8-6-4-5-7-9-12/h8,13-14H,3-7,9-11H2,1-2H3.
What are the key properties of 1-(cyclohepten-1-yl)-N-methyl-2-propylsulfanylethanamine?
1-(cyclohepten-1-yl)-N-methyl-2-propylsulfanylethanamine has a molecular weight of 227.42 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohepten-1-yl)-N-methyl-2-propylsulfanylethanamine is sourced from PubChem (CID 106653117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).