N-[(4-hept-6-enylsulfanylphenyl)methyl]cyclopropanamine

C17H25NS — CID 107010315

IUPACN-[(4-hept-6-enylsulfanylphenyl)methyl]cyclopropanamine
SMILESC=CCCCCCSc1ccc(CNC2CC2)cc1
InChIInChI=1S/C17H25NS/c1-2-3-4-5-6-13-19-17-11-7-15(8-12-17)14-18-16-9-10-16/h2,7-8,11-12,16,18H,1,3-6,9-10,13-14H2
InChIKeySVNDRMIXZPHUPM-UHFFFAOYSA-N
MW275.46 g/mol
LogP4.78
Rot. Bonds10

About N-[(4-hept-6-enylsulfanylphenyl)methyl]cyclopropanamine

N-[(4-hept-6-enylsulfanylphenyl)methyl]cyclopropanamine (PubChem CID 107010315) has the molecular formula C17H25NS and a molecular weight of 275.46 g/mol. Its IUPAC name is N-[(4-hept-6-enylsulfanylphenyl)methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[(4-hept-6-enylsulfanylphenyl)methyl]cyclopropanamine
PubChem CID107010315
Molecular FormulaC17H25NS
Molecular Weight275.46 g/mol
Exact Mass275.17
IUPAC NameN-[(4-hept-6-enylsulfanylphenyl)methyl]cyclopropanamine
SMILESC=CCCCCCSc1ccc(CNC2CC2)cc1
InChIInChI=1S/C17H25NS/c1-2-3-4-5-6-13-19-17-11-7-15(8-12-17)14-18-16-9-10-16/h2,7-8,11-12,16,18H,1,3-6,9-10,13-14H2
InChIKeySVNDRMIXZPHUPM-UHFFFAOYSA-N
XLogP4.78
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.46
LogP ≤ 54.78
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-[(4-hept-6-enylsulfanylphenyl)methyl]cyclopropanamine?
The IUPAC name of N-[(4-hept-6-enylsulfanylphenyl)methyl]cyclopropanamine (CID 107010315) is N-[(4-hept-6-enylsulfanylphenyl)methyl]cyclopropanamine.
What is the SMILES notation for N-[(4-hept-6-enylsulfanylphenyl)methyl]cyclopropanamine?
The canonical SMILES for N-[(4-hept-6-enylsulfanylphenyl)methyl]cyclopropanamine is C=CCCCCCSc1ccc(CNC2CC2)cc1.
What is the InChIKey of N-[(4-hept-6-enylsulfanylphenyl)methyl]cyclopropanamine?
The InChIKey is SVNDRMIXZPHUPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NS/c1-2-3-4-5-6-13-19-17-11-7-15(8-12-17)14-18-16-9-10-16/h2,7-8,11-12,16,18H,1,3-6,9-10,13-14H2.
What are the key properties of N-[(4-hept-6-enylsulfanylphenyl)methyl]cyclopropanamine?
N-[(4-hept-6-enylsulfanylphenyl)methyl]cyclopropanamine has a molecular weight of 275.46 g/mol, XLogP of 4.78, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-hept-6-enylsulfanylphenyl)methyl]cyclopropanamine is sourced from PubChem (CID 107010315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).