N-[2-(3-methylphenoxy)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

C17H21NOS — CID 62841620

IUPACN-[2-(3-methylphenoxy)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESCc1cccc(OCCNC2CCCc3sccc32)c1
InChIInChI=1S/C17H21NOS/c1-13-4-2-5-14(12-13)19-10-9-18-16-6-3-7-17-15(16)8-11-20-17/h2,4-5,8,11-12,16,18H,3,6-7,9-10H2,1H3
InChIKeyXHKACXVDWHSYHR-UHFFFAOYSA-N
MW287.43 g/mol
LogP4.10
Rot. Bonds5

About N-[2-(3-methylphenoxy)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine

N-[2-(3-methylphenoxy)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (PubChem CID 62841620) has the molecular formula C17H21NOS and a molecular weight of 287.43 g/mol. Its IUPAC name is N-[2-(3-methylphenoxy)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.

Molecular Properties

Compound NameN-[2-(3-methylphenoxy)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
PubChem CID62841620
Molecular FormulaC17H21NOS
Molecular Weight287.43 g/mol
Exact Mass287.13
IUPAC NameN-[2-(3-methylphenoxy)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
SMILESCc1cccc(OCCNC2CCCc3sccc32)c1
InChIInChI=1S/C17H21NOS/c1-13-4-2-5-14(12-13)19-10-9-18-16-6-3-7-17-15(16)8-11-20-17/h2,4-5,8,11-12,16,18H,3,6-7,9-10H2,1H3
InChIKeyXHKACXVDWHSYHR-UHFFFAOYSA-N
XLogP4.10
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-methylphenoxy)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The IUPAC name of N-[2-(3-methylphenoxy)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine (CID 62841620) is N-[2-(3-methylphenoxy)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine.
What is the SMILES notation for N-[2-(3-methylphenoxy)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The canonical SMILES for N-[2-(3-methylphenoxy)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is Cc1cccc(OCCNC2CCCc3sccc32)c1.
What is the InChIKey of N-[2-(3-methylphenoxy)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
The InChIKey is XHKACXVDWHSYHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NOS/c1-13-4-2-5-14(12-13)19-10-9-18-16-6-3-7-17-15(16)8-11-20-17/h2,4-5,8,11-12,16,18H,3,6-7,9-10H2,1H3.
What are the key properties of N-[2-(3-methylphenoxy)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine?
N-[2-(3-methylphenoxy)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine has a molecular weight of 287.43 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-methylphenoxy)ethyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine is sourced from PubChem (CID 62841620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).