5-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-2-methoxyaniline

C17H20N2O2 — CID 63189317

IUPAC5-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-2-methoxyaniline
SMILESCOc1ccc(CN2CCOc3ccccc3C2)cc1N
InChIInChI=1S/C17H20N2O2/c1-20-17-7-6-13(10-15(17)18)11-19-8-9-21-16-5-3-2-4-14(16)12-19/h2-7,10H,8-9,11-12,18H2,1H3
InChIKeyQKMLSRHKKJNEHC-UHFFFAOYSA-N
MW284.36 g/mol
LogP2.67
Rot. Bonds3

About 5-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-2-methoxyaniline

5-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-2-methoxyaniline (PubChem CID 63189317) has the molecular formula C17H20N2O2 and a molecular weight of 284.36 g/mol. Its IUPAC name is 5-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-2-methoxyaniline.

Molecular Properties

Compound Name5-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-2-methoxyaniline
PubChem CID63189317
Molecular FormulaC17H20N2O2
Molecular Weight284.36 g/mol
Exact Mass284.15
IUPAC Name5-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-2-methoxyaniline
SMILESCOc1ccc(CN2CCOc3ccccc3C2)cc1N
InChIInChI=1S/C17H20N2O2/c1-20-17-7-6-13(10-15(17)18)11-19-8-9-21-16-5-3-2-4-14(16)12-19/h2-7,10H,8-9,11-12,18H2,1H3
InChIKeyQKMLSRHKKJNEHC-UHFFFAOYSA-N
XLogP2.67
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-[2-methoxy-5-(1,2-oxazolidin-2-ylmethyl)phenoxy]propan-2-ol
CID 172660959
7-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-[(2-methoxyphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 29217764
5-[[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methyl]-2-methoxyaniline
CID 62886240
5-[(4-benzylpiperidin-1-yl)methyl]-2-methoxyaniline
CID 39448734
4-[(3-bromo-5-fluorophenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 79706573
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-3-fluoroaniline
CID 63330680
2-methoxy-5-(7-oxa-2-azaspiro[3.5]nonan-2-ylmethyl)aniline
CID 79689336
[5-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-3-methylfuran-2-yl]methanamine
CID 63193178
5-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-N-methylpyridin-2-amine
CID 63193252
[5-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-2-pyridinyl]hydrazine
CID 63192948
2-methoxy-5-[(2-methyl-1,4-oxazepan-4-yl)methyl]aniline
CID 62987382
5-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-2-methoxyaniline
CID 61440178

Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-2-methoxyaniline?
The IUPAC name of 5-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-2-methoxyaniline (CID 63189317) is 5-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-2-methoxyaniline.
What is the SMILES notation for 5-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-2-methoxyaniline?
The canonical SMILES for 5-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-2-methoxyaniline is COc1ccc(CN2CCOc3ccccc3C2)cc1N.
What is the InChIKey of 5-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-2-methoxyaniline?
The InChIKey is QKMLSRHKKJNEHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2/c1-20-17-7-6-13(10-15(17)18)11-19-8-9-21-16-5-3-2-4-14(16)12-19/h2-7,10H,8-9,11-12,18H2,1H3.
What are the key properties of 5-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-2-methoxyaniline?
5-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-2-methoxyaniline has a molecular weight of 284.36 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-2-methoxyaniline is sourced from PubChem (CID 63189317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).