N-[cyclohepten-1-yl-(2-methylsulfanylphenyl)methyl]ethanamine

C17H25NS — CID 103718540

IUPACN-[cyclohepten-1-yl-(2-methylsulfanylphenyl)methyl]ethanamine
SMILESCCNC(C1=CCCCCC1)c1ccccc1SC
InChIInChI=1S/C17H25NS/c1-3-18-17(14-10-6-4-5-7-11-14)15-12-8-9-13-16(15)19-2/h8-10,12-13,17-18H,3-7,11H2,1-2H3
InChIKeyLEJOCDZCERUGEN-UHFFFAOYSA-N
MW275.46 g/mol
LogP4.95
Rot. Bonds5

About N-[cyclohepten-1-yl-(2-methylsulfanylphenyl)methyl]ethanamine

N-[cyclohepten-1-yl-(2-methylsulfanylphenyl)methyl]ethanamine (PubChem CID 103718540) has the molecular formula C17H25NS and a molecular weight of 275.46 g/mol. Its IUPAC name is N-[cyclohepten-1-yl-(2-methylsulfanylphenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[cyclohepten-1-yl-(2-methylsulfanylphenyl)methyl]ethanamine
PubChem CID103718540
Molecular FormulaC17H25NS
Molecular Weight275.46 g/mol
Exact Mass275.17
IUPAC NameN-[cyclohepten-1-yl-(2-methylsulfanylphenyl)methyl]ethanamine
SMILESCCNC(C1=CCCCCC1)c1ccccc1SC
InChIInChI=1S/C17H25NS/c1-3-18-17(14-10-6-4-5-7-11-14)15-12-8-9-13-16(15)19-2/h8-10,12-13,17-18H,3-7,11H2,1-2H3
InChIKeyLEJOCDZCERUGEN-UHFFFAOYSA-N
XLogP4.95
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.46
LogP ≤ 54.95
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-[cyclohexen-1-yl-(2-methylphenyl)methyl]ethanamine
CID 55034558
N-[(2-bromo-3-fluorophenyl)-[(1E)-cycloocten-1-yl]methyl]ethanamine
CID 106656684
N-[1-benzofuran-3-yl-[(1E)-cycloocten-1-yl]methyl]ethanamine
CID 106654255
N-[cyclopenten-1-yl-(2-iodophenyl)methyl]ethanamine
CID 62078356
N-[cyclohexen-1-yl-(2-methyl-3-pyridinyl)methyl]ethanamine
CID 106657373
N-[(4-chloro-2-fluorophenyl)-[(1E)-cycloocten-1-yl]methyl]ethanamine
CID 106652927
N-[[(1E)-cycloocten-1-yl]-(4-fluorophenyl)methyl]ethanamine
CID 106652433
N-[(4-bromo-2-fluorophenyl)-[(1E)-cycloocten-1-yl]methyl]ethanamine
CID 106654774
N-[cyclopenten-1-yl(phenyl)methyl]ethanamine
CID 62077860
N-[(3-chloro-2-fluorophenyl)-(cyclohepten-1-yl)methyl]propan-1-amine
CID 81264775
N-[(4-bromo-2-fluorophenyl)-(cyclohexen-1-yl)methyl]ethanamine
CID 55196270
N-[(4-chloro-2,5-difluorophenyl)-[(1E)-cycloocten-1-yl]methyl]ethanamine
CID 106656364

Frequently Asked Questions

What is the IUPAC name of N-[cyclohepten-1-yl-(2-methylsulfanylphenyl)methyl]ethanamine?
The IUPAC name of N-[cyclohepten-1-yl-(2-methylsulfanylphenyl)methyl]ethanamine (CID 103718540) is N-[cyclohepten-1-yl-(2-methylsulfanylphenyl)methyl]ethanamine.
What is the SMILES notation for N-[cyclohepten-1-yl-(2-methylsulfanylphenyl)methyl]ethanamine?
The canonical SMILES for N-[cyclohepten-1-yl-(2-methylsulfanylphenyl)methyl]ethanamine is CCNC(C1=CCCCCC1)c1ccccc1SC.
What is the InChIKey of N-[cyclohepten-1-yl-(2-methylsulfanylphenyl)methyl]ethanamine?
The InChIKey is LEJOCDZCERUGEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NS/c1-3-18-17(14-10-6-4-5-7-11-14)15-12-8-9-13-16(15)19-2/h8-10,12-13,17-18H,3-7,11H2,1-2H3.
What are the key properties of N-[cyclohepten-1-yl-(2-methylsulfanylphenyl)methyl]ethanamine?
N-[cyclohepten-1-yl-(2-methylsulfanylphenyl)methyl]ethanamine has a molecular weight of 275.46 g/mol, XLogP of 4.95, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyclohepten-1-yl-(2-methylsulfanylphenyl)methyl]ethanamine is sourced from PubChem (CID 103718540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).