N-[(5-methoxythiophen-2-yl)methyl]hept-6-en-2-amine

C13H21NOS — CID 115908921

IUPACN-[(5-methoxythiophen-2-yl)methyl]hept-6-en-2-amine
SMILESC=CCCCC(C)NCc1ccc(OC)s1
InChIInChI=1S/C13H21NOS/c1-4-5-6-7-11(2)14-10-12-8-9-13(15-3)16-12/h4,8-9,11,14H,1,5-7,10H2,2-3H3
InChIKeyVPAWQCFHVXVGOK-UHFFFAOYSA-N
MW239.38 g/mol
LogP3.59
Rot. Bonds8

About N-[(5-methoxythiophen-2-yl)methyl]hept-6-en-2-amine

N-[(5-methoxythiophen-2-yl)methyl]hept-6-en-2-amine (PubChem CID 115908921) has the molecular formula C13H21NOS and a molecular weight of 239.38 g/mol. Its IUPAC name is N-[(5-methoxythiophen-2-yl)methyl]hept-6-en-2-amine.

Molecular Properties

Compound NameN-[(5-methoxythiophen-2-yl)methyl]hept-6-en-2-amine
PubChem CID115908921
Molecular FormulaC13H21NOS
Molecular Weight239.38 g/mol
Exact Mass239.13
IUPAC NameN-[(5-methoxythiophen-2-yl)methyl]hept-6-en-2-amine
SMILESC=CCCCC(C)NCc1ccc(OC)s1
InChIInChI=1S/C13H21NOS/c1-4-5-6-7-11(2)14-10-12-8-9-13(15-3)16-12/h4,8-9,11,14H,1,5-7,10H2,2-3H3
InChIKeyVPAWQCFHVXVGOK-UHFFFAOYSA-N
XLogP3.59
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.38
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(5-methoxythiophen-2-yl)methyl]hept-6-en-2-amine?
The IUPAC name of N-[(5-methoxythiophen-2-yl)methyl]hept-6-en-2-amine (CID 115908921) is N-[(5-methoxythiophen-2-yl)methyl]hept-6-en-2-amine.
What is the SMILES notation for N-[(5-methoxythiophen-2-yl)methyl]hept-6-en-2-amine?
The canonical SMILES for N-[(5-methoxythiophen-2-yl)methyl]hept-6-en-2-amine is C=CCCCC(C)NCc1ccc(OC)s1.
What is the InChIKey of N-[(5-methoxythiophen-2-yl)methyl]hept-6-en-2-amine?
The InChIKey is VPAWQCFHVXVGOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NOS/c1-4-5-6-7-11(2)14-10-12-8-9-13(15-3)16-12/h4,8-9,11,14H,1,5-7,10H2,2-3H3.
What are the key properties of N-[(5-methoxythiophen-2-yl)methyl]hept-6-en-2-amine?
N-[(5-methoxythiophen-2-yl)methyl]hept-6-en-2-amine has a molecular weight of 239.38 g/mol, XLogP of 3.59, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-methoxythiophen-2-yl)methyl]hept-6-en-2-amine is sourced from PubChem (CID 115908921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).