N-[[2-methoxy-5-(tetrazol-1-yl)phenyl]methyl]-2-phenylethanamine

C17H19N5O — CID 54418332

IUPACN-[[2-methoxy-5-(tetrazol-1-yl)phenyl]methyl]-2-phenylethanamine
SMILESCOc1ccc(-n2cnnn2)cc1CNCCc1ccccc1
InChIInChI=1S/C17H19N5O/c1-23-17-8-7-16(22-13-19-20-21-22)11-15(17)12-18-10-9-14-5-3-2-4-6-14/h2-8,11,13,18H,9-10,12H2,1H3
InChIKeyOEAYGQVADDWVJD-UHFFFAOYSA-N
MW309.37 g/mol
LogP2.00
Rot. Bonds7

About N-[[2-methoxy-5-(tetrazol-1-yl)phenyl]methyl]-2-phenylethanamine

N-[[2-methoxy-5-(tetrazol-1-yl)phenyl]methyl]-2-phenylethanamine (PubChem CID 54418332) has the molecular formula C17H19N5O and a molecular weight of 309.37 g/mol. Its IUPAC name is N-[[2-methoxy-5-(tetrazol-1-yl)phenyl]methyl]-2-phenylethanamine.

Molecular Properties

Compound NameN-[[2-methoxy-5-(tetrazol-1-yl)phenyl]methyl]-2-phenylethanamine
PubChem CID54418332
Molecular FormulaC17H19N5O
Molecular Weight309.37 g/mol
Exact Mass309.16
IUPAC NameN-[[2-methoxy-5-(tetrazol-1-yl)phenyl]methyl]-2-phenylethanamine
SMILESCOc1ccc(-n2cnnn2)cc1CNCCc1ccccc1
InChIInChI=1S/C17H19N5O/c1-23-17-8-7-16(22-13-19-20-21-22)11-15(17)12-18-10-9-14-5-3-2-4-6-14/h2-8,11,13,18H,9-10,12H2,1H3
InChIKeyOEAYGQVADDWVJD-UHFFFAOYSA-N
XLogP2.00
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-methoxy-5-(tetrazol-1-yl)phenyl]methyl]-2-phenylethanamine?
The IUPAC name of N-[[2-methoxy-5-(tetrazol-1-yl)phenyl]methyl]-2-phenylethanamine (CID 54418332) is N-[[2-methoxy-5-(tetrazol-1-yl)phenyl]methyl]-2-phenylethanamine.
What is the SMILES notation for N-[[2-methoxy-5-(tetrazol-1-yl)phenyl]methyl]-2-phenylethanamine?
The canonical SMILES for N-[[2-methoxy-5-(tetrazol-1-yl)phenyl]methyl]-2-phenylethanamine is COc1ccc(-n2cnnn2)cc1CNCCc1ccccc1.
What is the InChIKey of N-[[2-methoxy-5-(tetrazol-1-yl)phenyl]methyl]-2-phenylethanamine?
The InChIKey is OEAYGQVADDWVJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O/c1-23-17-8-7-16(22-13-19-20-21-22)11-15(17)12-18-10-9-14-5-3-2-4-6-14/h2-8,11,13,18H,9-10,12H2,1H3.
What are the key properties of N-[[2-methoxy-5-(tetrazol-1-yl)phenyl]methyl]-2-phenylethanamine?
N-[[2-methoxy-5-(tetrazol-1-yl)phenyl]methyl]-2-phenylethanamine has a molecular weight of 309.37 g/mol, XLogP of 2.00, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-methoxy-5-(tetrazol-1-yl)phenyl]methyl]-2-phenylethanamine is sourced from PubChem (CID 54418332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).