3-methyl-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-amine

C10H14N2O — CID 115098724

IUPAC3-methyl-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-amine
SMILESCC1CNc2cc(N)ccc2OC1
InChIInChI=1S/C10H14N2O/c1-7-5-12-9-4-8(11)2-3-10(9)13-6-7/h2-4,7,12H,5-6,11H2,1H3
InChIKeyVOAIIPWCWBBSMY-UHFFFAOYSA-N
MW178.24 g/mol
LogP1.71
Rot. Bonds

About 3-methyl-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-amine

3-methyl-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-amine (PubChem CID 115098724) has the molecular formula C10H14N2O and a molecular weight of 178.24 g/mol. Its IUPAC name is 3-methyl-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-amine.

Molecular Properties

Compound Name3-methyl-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-amine
PubChem CID115098724
Molecular FormulaC10H14N2O
Molecular Weight178.24 g/mol
Exact Mass178.11
IUPAC Name3-methyl-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-amine
SMILESCC1CNc2cc(N)ccc2OC1
InChIInChI=1S/C10H14N2O/c1-7-5-12-9-4-8(11)2-3-10(9)13-6-7/h2-4,7,12H,5-6,11H2,1H3
InChIKeyVOAIIPWCWBBSMY-UHFFFAOYSA-N
XLogP1.71
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.24
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S)-7-amino-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-ol
CID 141423132
(3S)-3-pentoxy-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-amine
CID 146592606
8-amino-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-ol
CID 59020663
(3S)-3-(oxan-2-ylmethoxy)-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-amine
CID 155660843
3-methyl-1,2,3,4-tetrahydroquinoxalin-6-amine
CID 115096329
3-(6-amino-3,4-dihydro-2H-1,4-benzoxazin-3-yl)propan-1-ol
CID 84621114
3-methyl-2,3,4,5-tetrahydropyrido[3,2-b][1,4]oxazepine
CID 126554571
1-[(2R)-6-amino-3,4-dihydro-2H-1,4-benzoxazin-2-yl]-2,2,2-trifluoroethanone
CID 125472684
7,9-difluoro-3-methyl-2,3,4,5-tetrahydro-1,5-benzoxazepine
CID 82230165
(3R)-7-amino-3,4-dihydro-2H-1,5-benzodioxepin-3-ol
CID 129451298
2-(morpholin-4-ylmethyl)-3,4-dihydro-2H-1,4-benzoxazin-6-amine
CID 11994770
3,4-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-7-amine
CID 83853025

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-amine?
The IUPAC name of 3-methyl-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-amine (CID 115098724) is 3-methyl-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-amine.
What is the SMILES notation for 3-methyl-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-amine?
The canonical SMILES for 3-methyl-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-amine is CC1CNc2cc(N)ccc2OC1.
What is the InChIKey of 3-methyl-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-amine?
The InChIKey is VOAIIPWCWBBSMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O/c1-7-5-12-9-4-8(11)2-3-10(9)13-6-7/h2-4,7,12H,5-6,11H2,1H3.
What are the key properties of 3-methyl-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-amine?
3-methyl-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-amine has a molecular weight of 178.24 g/mol, XLogP of 1.71, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2,3,4,5-tetrahydro-1,5-benzoxazepin-7-amine is sourced from PubChem (CID 115098724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).