2-[(2-thiophen-2-ylazepan-1-yl)methyl]phenol

C17H21NOS — CID 46366607

IUPAC2-[(2-thiophen-2-ylazepan-1-yl)methyl]phenol
SMILESOc1ccccc1CN1CCCCCC1c1cccs1
InChIInChI=1S/C17H21NOS/c19-16-9-4-3-7-14(16)13-18-11-5-1-2-8-15(18)17-10-6-12-20-17/h3-4,6-7,9-10,12,15,19H,1-2,5,8,11,13H2
InChIKeyNDYLXVWLCYVATF-UHFFFAOYSA-N
MW287.43 g/mol
LogP4.57
Rot. Bonds3

About 2-[(2-thiophen-2-ylazepan-1-yl)methyl]phenol

2-[(2-thiophen-2-ylazepan-1-yl)methyl]phenol (PubChem CID 46366607) has the molecular formula C17H21NOS and a molecular weight of 287.43 g/mol. Its IUPAC name is 2-[(2-thiophen-2-ylazepan-1-yl)methyl]phenol.

Molecular Properties

Compound Name2-[(2-thiophen-2-ylazepan-1-yl)methyl]phenol
PubChem CID46366607
Molecular FormulaC17H21NOS
Molecular Weight287.43 g/mol
Exact Mass287.13
IUPAC Name2-[(2-thiophen-2-ylazepan-1-yl)methyl]phenol
SMILESOc1ccccc1CN1CCCCCC1c1cccs1
InChIInChI=1S/C17H21NOS/c19-16-9-4-3-7-14(16)13-18-11-5-1-2-8-15(18)17-10-6-12-20-17/h3-4,6-7,9-10,12,15,19H,1-2,5,8,11,13H2
InChIKeyNDYLXVWLCYVATF-UHFFFAOYSA-N
XLogP4.57
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-thiophen-2-ylazepan-1-yl)methyl]phenol?
The IUPAC name of 2-[(2-thiophen-2-ylazepan-1-yl)methyl]phenol (CID 46366607) is 2-[(2-thiophen-2-ylazepan-1-yl)methyl]phenol.
What is the SMILES notation for 2-[(2-thiophen-2-ylazepan-1-yl)methyl]phenol?
The canonical SMILES for 2-[(2-thiophen-2-ylazepan-1-yl)methyl]phenol is Oc1ccccc1CN1CCCCCC1c1cccs1.
What is the InChIKey of 2-[(2-thiophen-2-ylazepan-1-yl)methyl]phenol?
The InChIKey is NDYLXVWLCYVATF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NOS/c19-16-9-4-3-7-14(16)13-18-11-5-1-2-8-15(18)17-10-6-12-20-17/h3-4,6-7,9-10,12,15,19H,1-2,5,8,11,13H2.
What are the key properties of 2-[(2-thiophen-2-ylazepan-1-yl)methyl]phenol?
2-[(2-thiophen-2-ylazepan-1-yl)methyl]phenol has a molecular weight of 287.43 g/mol, XLogP of 4.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-thiophen-2-ylazepan-1-yl)methyl]phenol is sourced from PubChem (CID 46366607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).