N-[1-(cyclohepten-1-yl)-2-methylsulfanylethyl]propan-1-amine

C13H25NS — CID 106652830

IUPACN-[1-(cyclohepten-1-yl)-2-methylsulfanylethyl]propan-1-amine
SMILESCCCNC(CSC)C1=CCCCCC1
InChIInChI=1S/C13H25NS/c1-3-10-14-13(11-15-2)12-8-6-4-5-7-9-12/h8,13-14H,3-7,9-11H2,1-2H3
InChIKeySAJCWXJNNXAHSG-UHFFFAOYSA-N
MW227.42 g/mol
LogP3.61
Rot. Bonds6

About N-[1-(cyclohepten-1-yl)-2-methylsulfanylethyl]propan-1-amine

N-[1-(cyclohepten-1-yl)-2-methylsulfanylethyl]propan-1-amine (PubChem CID 106652830) has the molecular formula C13H25NS and a molecular weight of 227.42 g/mol. Its IUPAC name is N-[1-(cyclohepten-1-yl)-2-methylsulfanylethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-(cyclohepten-1-yl)-2-methylsulfanylethyl]propan-1-amine
PubChem CID106652830
Molecular FormulaC13H25NS
Molecular Weight227.42 g/mol
Exact Mass227.17
IUPAC NameN-[1-(cyclohepten-1-yl)-2-methylsulfanylethyl]propan-1-amine
SMILESCCCNC(CSC)C1=CCCCCC1
InChIInChI=1S/C13H25NS/c1-3-10-14-13(11-15-2)12-8-6-4-5-7-9-12/h8,13-14H,3-7,9-11H2,1-2H3
InChIKeySAJCWXJNNXAHSG-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': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-[1-(cyclohepten-1-yl)-2-methylsulfanylethyl]propan-1-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

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
(3S)-2-methyl-5-methylsulfanyl-N-pentylpent-1-en-3-amine
CID 89733499
(3S)-N-ethyl-4-methylidene-1-methylsulfanylhexan-3-amine
CID 89976814
6-Methyl-2,3,4,4a,5,8,9,9a-octahydrocyclohepta[b][1,4]thiazine
CID 91482375
(2S,5S)-3-methylidene-2-(2-methylsulfanylethyl)-5-propylpyrrolidine
CID 118562801
(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
5-[2-methyl-1-[(Z)-prop-1-enyl]sulfanylprop-1-enyl]-2,3,4,7-tetrahydro-1H-azepine
CID 129084258
8-Methylsulfanyl-1,2,6,7,8,8a-hexahydroquinoline
CID 132005026

Frequently Asked Questions

What is the IUPAC name of N-[1-(cyclohepten-1-yl)-2-methylsulfanylethyl]propan-1-amine?
The IUPAC name of N-[1-(cyclohepten-1-yl)-2-methylsulfanylethyl]propan-1-amine (CID 106652830) is N-[1-(cyclohepten-1-yl)-2-methylsulfanylethyl]propan-1-amine.
What is the SMILES notation for N-[1-(cyclohepten-1-yl)-2-methylsulfanylethyl]propan-1-amine?
The canonical SMILES for N-[1-(cyclohepten-1-yl)-2-methylsulfanylethyl]propan-1-amine is CCCNC(CSC)C1=CCCCCC1.
What is the InChIKey of N-[1-(cyclohepten-1-yl)-2-methylsulfanylethyl]propan-1-amine?
The InChIKey is SAJCWXJNNXAHSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NS/c1-3-10-14-13(11-15-2)12-8-6-4-5-7-9-12/h8,13-14H,3-7,9-11H2,1-2H3.
What are the key properties of N-[1-(cyclohepten-1-yl)-2-methylsulfanylethyl]propan-1-amine?
N-[1-(cyclohepten-1-yl)-2-methylsulfanylethyl]propan-1-amine 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 N-[1-(cyclohepten-1-yl)-2-methylsulfanylethyl]propan-1-amine is sourced from PubChem (CID 106652830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).