5-methyl-2,3,4,5-tetrahydro-1-benzoxepin-3-amine

C11H15NO — CID 142226246

IUPAC5-methyl-2,3,4,5-tetrahydro-1-benzoxepin-3-amine
SMILESCC1CC(N)COc2ccccc21
InChIInChI=1S/C11H15NO/c1-8-6-9(12)7-13-11-5-3-2-4-10(8)11/h2-5,8-9H,6-7,12H2,1H3
InChIKeyGZBJHFQLUQAMIY-UHFFFAOYSA-N
MW177.25 g/mol
LogP1.90
Rot. Bonds

About 5-methyl-2,3,4,5-tetrahydro-1-benzoxepin-3-amine

5-methyl-2,3,4,5-tetrahydro-1-benzoxepin-3-amine (PubChem CID 142226246) has the molecular formula C11H15NO and a molecular weight of 177.25 g/mol. Its IUPAC name is 5-methyl-2,3,4,5-tetrahydro-1-benzoxepin-3-amine.

Molecular Properties

Compound Name5-methyl-2,3,4,5-tetrahydro-1-benzoxepin-3-amine
PubChem CID142226246
Molecular FormulaC11H15NO
Molecular Weight177.25 g/mol
Exact Mass177.12
IUPAC Name5-methyl-2,3,4,5-tetrahydro-1-benzoxepin-3-amine
SMILESCC1CC(N)COc2ccccc21
InChIInChI=1S/C11H15NO/c1-8-6-9(12)7-13-11-5-3-2-4-10(8)11/h2-5,8-9H,6-7,12H2,1H3
InChIKeyGZBJHFQLUQAMIY-UHFFFAOYSA-N
XLogP1.90
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.25
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3R,5R)-3-amino-2,3,4,5-tetrahydro-1-benzoxepin-5-ol
CID 13446112
(4S)-3-methyl-3,4-dihydro-2H-chromen-4-amine
CID 68776309
(3R)-2,3-dihydro-1-benzofuran-3-amine
CID 40787193
(3S)-2,3-dihydro-1-benzofuran-3-amine;hydrochloride
CID 119030525
(1S,3S)-3-methyl-2,3-dihydro-1H-inden-1-amine
CID 28502914
1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-amine
CID 102547899
3,4-dimethyl-3,4-dihydro-2H-chromene;methanol
CID 90924294
(3S,4R)-3-propan-2-yl-3,4-dihydro-2H-chromen-4-amine
CID 174973153
(3S)-1,3-dimethyl-2,3-dihydro-1H-indene
CID 143951833
3-(3,4-dimethylpyrrolidin-1-yl)-3,4-dihydro-2H-chromen-4-amine
CID 79189276
1-(2,3-dihydro-1-benzofuran-3-ylmethyl)-2-methylpiperidin-4-amine
CID 113284538
N,N-dimethyl-2,3-dihydro-1-benzofuran-3-amine
CID 45088771

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2,3,4,5-tetrahydro-1-benzoxepin-3-amine?
The IUPAC name of 5-methyl-2,3,4,5-tetrahydro-1-benzoxepin-3-amine (CID 142226246) is 5-methyl-2,3,4,5-tetrahydro-1-benzoxepin-3-amine.
What is the SMILES notation for 5-methyl-2,3,4,5-tetrahydro-1-benzoxepin-3-amine?
The canonical SMILES for 5-methyl-2,3,4,5-tetrahydro-1-benzoxepin-3-amine is CC1CC(N)COc2ccccc21.
What is the InChIKey of 5-methyl-2,3,4,5-tetrahydro-1-benzoxepin-3-amine?
The InChIKey is GZBJHFQLUQAMIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO/c1-8-6-9(12)7-13-11-5-3-2-4-10(8)11/h2-5,8-9H,6-7,12H2,1H3.
What are the key properties of 5-methyl-2,3,4,5-tetrahydro-1-benzoxepin-3-amine?
5-methyl-2,3,4,5-tetrahydro-1-benzoxepin-3-amine has a molecular weight of 177.25 g/mol, XLogP of 1.90, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2,3,4,5-tetrahydro-1-benzoxepin-3-amine is sourced from PubChem (CID 142226246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).