6-[2-(azepan-1-yl)ethyl]-2,2-dimethyl-3,4-dihydro-1,4-benzoxazine

C18H28N2O — CID 82261046

IUPAC6-[2-(azepan-1-yl)ethyl]-2,2-dimethyl-3,4-dihydro-1,4-benzoxazine
SMILESCC1(C)CNc2cc(CCN3CCCCCC3)ccc2O1
InChIInChI=1S/C18H28N2O/c1-18(2)14-19-16-13-15(7-8-17(16)21-18)9-12-20-10-5-3-4-6-11-20/h7-8,13,19H,3-6,9-12,14H2,1-2H3
InChIKeyOXYFPHHMVQQNJG-UHFFFAOYSA-N
MW288.43 g/mol
LogP3.69
Rot. Bonds3

About 6-[2-(azepan-1-yl)ethyl]-2,2-dimethyl-3,4-dihydro-1,4-benzoxazine

6-[2-(azepan-1-yl)ethyl]-2,2-dimethyl-3,4-dihydro-1,4-benzoxazine (PubChem CID 82261046) has the molecular formula C18H28N2O and a molecular weight of 288.43 g/mol. Its IUPAC name is 6-[2-(azepan-1-yl)ethyl]-2,2-dimethyl-3,4-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name6-[2-(azepan-1-yl)ethyl]-2,2-dimethyl-3,4-dihydro-1,4-benzoxazine
PubChem CID82261046
Molecular FormulaC18H28N2O
Molecular Weight288.43 g/mol
Exact Mass288.22
IUPAC Name6-[2-(azepan-1-yl)ethyl]-2,2-dimethyl-3,4-dihydro-1,4-benzoxazine
SMILESCC1(C)CNc2cc(CCN3CCCCCC3)ccc2O1
InChIInChI=1S/C18H28N2O/c1-18(2)14-19-16-13-15(7-8-17(16)21-18)9-12-20-10-5-3-4-6-11-20/h7-8,13,19H,3-6,9-12,14H2,1-2H3
InChIKeyOXYFPHHMVQQNJG-UHFFFAOYSA-N
XLogP3.69
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.43
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-6-yl)butan-1-amine
CID 82341416
2-(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-6-yl)-N,N-bis(2-methoxyethyl)ethanamine
CID 95416353
1-[2-(1,3-benzodioxol-5-yl)ethyl]piperidine
CID 12816916
1-(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-6-yl)-2-(4-methylpiperazin-1-yl)ethanone
CID 82260997
1-[2-(2,2-dimethyl-3H-1-benzofuran-6-yl)ethyl]piperazine
CID 117405680
2-(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-6-yl)-N-[(2-methoxyphenyl)methyl]ethanamine
CID 82261842
2,2-dimethyl-3,4-dihydro-1,4-benzoxazine-6-carbonitrile
CID 10535622
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3,3-dimethyl-1,4-diazepane
CID 64940361
N,N-diethyl-2,2-dimethyl-3,4-dihydro-1,4-benzoxazine-6-sulfonamide
CID 82098791
1-[2-(3-methyl-4-propan-2-ylphenyl)ethyl]piperidine
CID 177291992
N-ethyl-N-[[4-(2-piperidin-1-ylethyl)phenyl]methyl]ethanamine
CID 71034556
2,2-dimethyl-6-(3-methylpiperidin-1-yl)sulfonyl-3,4-dihydro-1,4-benzoxazine
CID 82098784

Frequently Asked Questions

What is the IUPAC name of 6-[2-(azepan-1-yl)ethyl]-2,2-dimethyl-3,4-dihydro-1,4-benzoxazine?
The IUPAC name of 6-[2-(azepan-1-yl)ethyl]-2,2-dimethyl-3,4-dihydro-1,4-benzoxazine (CID 82261046) is 6-[2-(azepan-1-yl)ethyl]-2,2-dimethyl-3,4-dihydro-1,4-benzoxazine.
What is the SMILES notation for 6-[2-(azepan-1-yl)ethyl]-2,2-dimethyl-3,4-dihydro-1,4-benzoxazine?
The canonical SMILES for 6-[2-(azepan-1-yl)ethyl]-2,2-dimethyl-3,4-dihydro-1,4-benzoxazine is CC1(C)CNc2cc(CCN3CCCCCC3)ccc2O1.
What is the InChIKey of 6-[2-(azepan-1-yl)ethyl]-2,2-dimethyl-3,4-dihydro-1,4-benzoxazine?
The InChIKey is OXYFPHHMVQQNJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O/c1-18(2)14-19-16-13-15(7-8-17(16)21-18)9-12-20-10-5-3-4-6-11-20/h7-8,13,19H,3-6,9-12,14H2,1-2H3.
What are the key properties of 6-[2-(azepan-1-yl)ethyl]-2,2-dimethyl-3,4-dihydro-1,4-benzoxazine?
6-[2-(azepan-1-yl)ethyl]-2,2-dimethyl-3,4-dihydro-1,4-benzoxazine has a molecular weight of 288.43 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(azepan-1-yl)ethyl]-2,2-dimethyl-3,4-dihydro-1,4-benzoxazine is sourced from PubChem (CID 82261046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).