N-methyl-N-[2-(2-phenyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethyl]butan-1-amine

C21H28N2O — CID 82261076

IUPACN-methyl-N-[2-(2-phenyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethyl]butan-1-amine
SMILESCCCCN(C)CCc1ccc2c(c1)NCC(c1ccccc1)O2
InChIInChI=1S/C21H28N2O/c1-3-4-13-23(2)14-12-17-10-11-20-19(15-17)22-16-21(24-20)18-8-6-5-7-9-18/h5-11,15,21-22H,3-4,12-14,16H2,1-2H3
InChIKeyIQCNGCGMAOTWFE-UHFFFAOYSA-N
MW324.47 g/mol
LogP4.51
Rot. Bonds7

About N-methyl-N-[2-(2-phenyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethyl]butan-1-amine

N-methyl-N-[2-(2-phenyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethyl]butan-1-amine (PubChem CID 82261076) has the molecular formula C21H28N2O and a molecular weight of 324.47 g/mol. Its IUPAC name is N-methyl-N-[2-(2-phenyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethyl]butan-1-amine.

Molecular Properties

Compound NameN-methyl-N-[2-(2-phenyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethyl]butan-1-amine
PubChem CID82261076
Molecular FormulaC21H28N2O
Molecular Weight324.47 g/mol
Exact Mass324.22
IUPAC NameN-methyl-N-[2-(2-phenyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethyl]butan-1-amine
SMILESCCCCN(C)CCc1ccc2c(c1)NCC(c1ccccc1)O2
InChIInChI=1S/C21H28N2O/c1-3-4-13-23(2)14-12-17-10-11-20-19(15-17)22-16-21(24-20)18-8-6-5-7-9-18/h5-11,15,21-22H,3-4,12-14,16H2,1-2H3
InChIKeyIQCNGCGMAOTWFE-UHFFFAOYSA-N
XLogP4.51
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[2-(2-phenyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethyl]butan-1-amine?
The IUPAC name of N-methyl-N-[2-(2-phenyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethyl]butan-1-amine (CID 82261076) is N-methyl-N-[2-(2-phenyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethyl]butan-1-amine.
What is the SMILES notation for N-methyl-N-[2-(2-phenyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethyl]butan-1-amine?
The canonical SMILES for N-methyl-N-[2-(2-phenyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethyl]butan-1-amine is CCCCN(C)CCc1ccc2c(c1)NCC(c1ccccc1)O2.
What is the InChIKey of N-methyl-N-[2-(2-phenyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethyl]butan-1-amine?
The InChIKey is IQCNGCGMAOTWFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O/c1-3-4-13-23(2)14-12-17-10-11-20-19(15-17)22-16-21(24-20)18-8-6-5-7-9-18/h5-11,15,21-22H,3-4,12-14,16H2,1-2H3.
What are the key properties of N-methyl-N-[2-(2-phenyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethyl]butan-1-amine?
N-methyl-N-[2-(2-phenyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethyl]butan-1-amine has a molecular weight of 324.47 g/mol, XLogP of 4.51, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[2-(2-phenyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethyl]butan-1-amine is sourced from PubChem (CID 82261076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).