2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-methyl-2-phenylethanamine

C18H22N2O — CID 63193002

IUPAC2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-methyl-2-phenylethanamine
SMILESCNCC(c1ccccc1)N1CCOc2ccccc2C1
InChIInChI=1S/C18H22N2O/c1-19-13-17(15-7-3-2-4-8-15)20-11-12-21-18-10-6-5-9-16(18)14-20/h2-10,17,19H,11-14H2,1H3
InChIKeyAOKDXANHCAXWFK-UHFFFAOYSA-N
MW282.39 g/mol
LogP2.84
Rot. Bonds4

About 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-methyl-2-phenylethanamine

2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-methyl-2-phenylethanamine (PubChem CID 63193002) has the molecular formula C18H22N2O and a molecular weight of 282.39 g/mol. Its IUPAC name is 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-methyl-2-phenylethanamine.

Molecular Properties

Compound Name2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-methyl-2-phenylethanamine
PubChem CID63193002
Molecular FormulaC18H22N2O
Molecular Weight282.39 g/mol
Exact Mass282.17
IUPAC Name2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-methyl-2-phenylethanamine
SMILESCNCC(c1ccccc1)N1CCOc2ccccc2C1
InChIInChI=1S/C18H22N2O/c1-19-13-17(15-7-3-2-4-8-15)20-11-12-21-18-10-6-5-9-16(18)14-20/h2-10,17,19H,11-14H2,1H3
InChIKeyAOKDXANHCAXWFK-UHFFFAOYSA-N
XLogP2.84
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propyl]phenol
CID 82962513
4-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine
CID 59897847
N-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propyl]-2-methylpropan-2-amine
CID 63192958
N-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propyl]cyclopropanamine
CID 63192957
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(5-methylfuran-2-yl)ethanamine
CID 63189580
N-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propyl]pentan-1-amine
CID 63193314
N-tert-butyl-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)butan-1-amine
CID 63193003
N-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propyl]ethanesulfonamide
CID 131930702
2-(2-ethylmorpholin-4-yl)-N-methyl-2-phenylethanamine
CID 62433539
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(3-methylthiophen-2-yl)ethanamine
CID 63189538
1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-methylpropan-2-amine
CID 63189675
N-tert-butyl-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)butan-1-amine
CID 63193087

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-methyl-2-phenylethanamine?
The IUPAC name of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-methyl-2-phenylethanamine (CID 63193002) is 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-methyl-2-phenylethanamine.
What is the SMILES notation for 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-methyl-2-phenylethanamine?
The canonical SMILES for 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-methyl-2-phenylethanamine is CNCC(c1ccccc1)N1CCOc2ccccc2C1.
What is the InChIKey of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-methyl-2-phenylethanamine?
The InChIKey is AOKDXANHCAXWFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O/c1-19-13-17(15-7-3-2-4-8-15)20-11-12-21-18-10-6-5-9-16(18)14-20/h2-10,17,19H,11-14H2,1H3.
What are the key properties of 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-methyl-2-phenylethanamine?
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-methyl-2-phenylethanamine has a molecular weight of 282.39 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-methyl-2-phenylethanamine is sourced from PubChem (CID 63193002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).