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

C12H18N2O — CID 118758965

IUPAC2-(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanamine
SMILESCC1CN(CCN)Cc2ccccc2O1
InChIInChI=1S/C12H18N2O/c1-10-8-14(7-6-13)9-11-4-2-3-5-12(11)15-10/h2-5,10H,6-9,13H2,1H3
InChIKeyAGOHWNHZCFMKAG-UHFFFAOYSA-N
MW206.29 g/mol
LogP1.23
Rot. Bonds2

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

2-(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanamine (PubChem CID 118758965) has the molecular formula C12H18N2O and a molecular weight of 206.29 g/mol. Its IUPAC name is 2-(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanamine.

Molecular Properties

Compound Name2-(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanamine
PubChem CID118758965
Molecular FormulaC12H18N2O
Molecular Weight206.29 g/mol
Exact Mass206.14
IUPAC Name2-(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanamine
SMILESCC1CN(CCN)Cc2ccccc2O1
InChIInChI=1S/C12H18N2O/c1-10-8-14(7-6-13)9-11-4-2-3-5-12(11)15-10/h2-5,10H,6-9,13H2,1H3
InChIKeyAGOHWNHZCFMKAG-UHFFFAOYSA-N
XLogP1.23
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-4-(cyclopropylmethyl)-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine
CID 42500743
2-methyl-4-(2-phenylpropyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 45202916
(2R)-4-[(3-fluorophenyl)methyl]-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine
CID 42438630
2-methyl-4-[(5-methyl-1H-imidazol-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 126464538
3-[(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]phenol
CID 45213701
2-methyl-N-[2-(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]pyrazole-3-carboxamide
CID 45192520
4-[3-(furan-2-yl)-2-methylprop-2-enyl]-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine
CID 75100512
2-methyl-4-[(2-prop-2-enoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 45208406
3-[(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]chromen-4-one
CID 126464747
3-[(2S)-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(1,3-thiazol-2-ylmethyl)propanamide
CID 125160643
3-[(2S)-7-chloro-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propanoic acid
CID 51659844
4-benzylsulfonyl-2-methyl-3,5-dihydro-2H-1,4-benzoxazepine
CID 110870723

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanamine?
The IUPAC name of 2-(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanamine (CID 118758965) is 2-(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanamine.
What is the SMILES notation for 2-(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanamine?
The canonical SMILES for 2-(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanamine is CC1CN(CCN)Cc2ccccc2O1.
What is the InChIKey of 2-(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanamine?
The InChIKey is AGOHWNHZCFMKAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O/c1-10-8-14(7-6-13)9-11-4-2-3-5-12(11)15-10/h2-5,10H,6-9,13H2,1H3.
What are the key properties of 2-(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanamine?
2-(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanamine has a molecular weight of 206.29 g/mol, XLogP of 1.23, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanamine is sourced from PubChem (CID 118758965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).