N-benzyl-2-(7-phenylmethoxy-3,4-dihydro-2H-chromen-2-yl)ethanamine

C25H27NO2 — CID 70035446

IUPACN-benzyl-2-(7-phenylmethoxy-3,4-dihydro-2H-chromen-2-yl)ethanamine
SMILESc1ccc(CNCCC2CCc3ccc(OCc4ccccc4)cc3O2)cc1
InChIInChI=1S/C25H27NO2/c1-3-7-20(8-4-1)18-26-16-15-23-13-11-22-12-14-24(17-25(22)28-23)27-19-21-9-5-2-6-10-21/h1-10,12,14,17,23,26H,11,13,15-16,18-19H2
InChIKeyQVMSUIIEYYOOTH-UHFFFAOYSA-N
MW373.50 g/mol
LogP5.14
Rot. Bonds8

About N-benzyl-2-(7-phenylmethoxy-3,4-dihydro-2H-chromen-2-yl)ethanamine

N-benzyl-2-(7-phenylmethoxy-3,4-dihydro-2H-chromen-2-yl)ethanamine (PubChem CID 70035446) has the molecular formula C25H27NO2 and a molecular weight of 373.50 g/mol. Its IUPAC name is N-benzyl-2-(7-phenylmethoxy-3,4-dihydro-2H-chromen-2-yl)ethanamine.

Molecular Properties

Compound NameN-benzyl-2-(7-phenylmethoxy-3,4-dihydro-2H-chromen-2-yl)ethanamine
PubChem CID70035446
Molecular FormulaC25H27NO2
Molecular Weight373.50 g/mol
Exact Mass373.20
IUPAC NameN-benzyl-2-(7-phenylmethoxy-3,4-dihydro-2H-chromen-2-yl)ethanamine
SMILESc1ccc(CNCCC2CCc3ccc(OCc4ccccc4)cc3O2)cc1
InChIInChI=1S/C25H27NO2/c1-3-7-20(8-4-1)18-26-16-15-23-13-11-22-12-14-24(17-25(22)28-23)27-19-21-9-5-2-6-10-21/h1-10,12,14,17,23,26H,11,13,15-16,18-19H2
InChIKeyQVMSUIIEYYOOTH-UHFFFAOYSA-N
XLogP5.14
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.50
LogP ≤ 55.14
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-benzyl-2-(7-phenylmethoxy-3,4-dihydro-2H-chromen-2-yl)ethanamine?
The IUPAC name of N-benzyl-2-(7-phenylmethoxy-3,4-dihydro-2H-chromen-2-yl)ethanamine (CID 70035446) is N-benzyl-2-(7-phenylmethoxy-3,4-dihydro-2H-chromen-2-yl)ethanamine.
What is the SMILES notation for N-benzyl-2-(7-phenylmethoxy-3,4-dihydro-2H-chromen-2-yl)ethanamine?
The canonical SMILES for N-benzyl-2-(7-phenylmethoxy-3,4-dihydro-2H-chromen-2-yl)ethanamine is c1ccc(CNCCC2CCc3ccc(OCc4ccccc4)cc3O2)cc1.
What is the InChIKey of N-benzyl-2-(7-phenylmethoxy-3,4-dihydro-2H-chromen-2-yl)ethanamine?
The InChIKey is QVMSUIIEYYOOTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO2/c1-3-7-20(8-4-1)18-26-16-15-23-13-11-22-12-14-24(17-25(22)28-23)27-19-21-9-5-2-6-10-21/h1-10,12,14,17,23,26H,11,13,15-16,18-19H2.
What are the key properties of N-benzyl-2-(7-phenylmethoxy-3,4-dihydro-2H-chromen-2-yl)ethanamine?
N-benzyl-2-(7-phenylmethoxy-3,4-dihydro-2H-chromen-2-yl)ethanamine has a molecular weight of 373.50 g/mol, XLogP of 5.14, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(7-phenylmethoxy-3,4-dihydro-2H-chromen-2-yl)ethanamine is sourced from PubChem (CID 70035446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).