1-[6-(3-aminopropyl)-2,2-dimethyl-3H-1,4-benzoxazin-4-yl]ethanone

C15H22N2O2 — CID 82340644

IUPAC1-[6-(3-aminopropyl)-2,2-dimethyl-3H-1,4-benzoxazin-4-yl]ethanone
SMILESCC(=O)N1CC(C)(C)Oc2ccc(CCCN)cc21
InChIInChI=1S/C15H22N2O2/c1-11(18)17-10-15(2,3)19-14-7-6-12(5-4-8-16)9-13(14)17/h6-7,9H,4-5,8,10,16H2,1-3H3
InChIKeyNYWFOGDKNJRGPY-UHFFFAOYSA-N
MW262.35 g/mol
LogP2.10
Rot. Bonds3

About 1-[6-(3-aminopropyl)-2,2-dimethyl-3H-1,4-benzoxazin-4-yl]ethanone

1-[6-(3-aminopropyl)-2,2-dimethyl-3H-1,4-benzoxazin-4-yl]ethanone (PubChem CID 82340644) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is 1-[6-(3-aminopropyl)-2,2-dimethyl-3H-1,4-benzoxazin-4-yl]ethanone.

Molecular Properties

Compound Name1-[6-(3-aminopropyl)-2,2-dimethyl-3H-1,4-benzoxazin-4-yl]ethanone
PubChem CID82340644
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Name1-[6-(3-aminopropyl)-2,2-dimethyl-3H-1,4-benzoxazin-4-yl]ethanone
SMILESCC(=O)N1CC(C)(C)Oc2ccc(CCCN)cc21
InChIInChI=1S/C15H22N2O2/c1-11(18)17-10-15(2,3)19-14-7-6-12(5-4-8-16)9-13(14)17/h6-7,9H,4-5,8,10,16H2,1-3H3
InChIKeyNYWFOGDKNJRGPY-UHFFFAOYSA-N
XLogP2.10
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[6-(4-aminobutyl)-2,2-dimethyl-3H-1,4-benzoxazin-4-yl]ethanone
CID 82340647
1-[6-(3-aminopropyl)-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 82340594
1-(4-acetyl-2,2-dimethyl-3H-1,4-benzoxazin-6-yl)propan-1-one
CID 82340649
1-(4-acetyl-2,2-dimethyl-3H-1,4-benzoxazin-6-yl)-2-aminopropan-1-one
CID 82340631
methyl 4-(2,2,4-trimethyl-3H-1,4-benzoxazin-6-yl)butanoate
CID 82533722
4-amino-1-(2,2-dimethyl-4-propanoyl-3H-1,4-benzoxazin-6-yl)butan-1-one
CID 82340802
1-[6-(3-aminopropyl)-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-one
CID 82340817
5-(2,2-dimethyl-3H-1-benzofuran-5-yl)pentan-1-amine
CID 65305870
1-(6-amino-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)prop-2-en-1-one
CID 90462006
1-[6-[hydroxy(pyrrolidin-2-yl)methyl]-2,2-dimethyl-3H-1,4-benzoxazin-4-yl]ethanone
CID 82340629
2-(6-ethyl-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)acetic acid
CID 82142563
4-(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-6-yl)butan-1-amine
CID 82341416

Frequently Asked Questions

What is the IUPAC name of 1-[6-(3-aminopropyl)-2,2-dimethyl-3H-1,4-benzoxazin-4-yl]ethanone?
The IUPAC name of 1-[6-(3-aminopropyl)-2,2-dimethyl-3H-1,4-benzoxazin-4-yl]ethanone (CID 82340644) is 1-[6-(3-aminopropyl)-2,2-dimethyl-3H-1,4-benzoxazin-4-yl]ethanone.
What is the SMILES notation for 1-[6-(3-aminopropyl)-2,2-dimethyl-3H-1,4-benzoxazin-4-yl]ethanone?
The canonical SMILES for 1-[6-(3-aminopropyl)-2,2-dimethyl-3H-1,4-benzoxazin-4-yl]ethanone is CC(=O)N1CC(C)(C)Oc2ccc(CCCN)cc21.
What is the InChIKey of 1-[6-(3-aminopropyl)-2,2-dimethyl-3H-1,4-benzoxazin-4-yl]ethanone?
The InChIKey is NYWFOGDKNJRGPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-11(18)17-10-15(2,3)19-14-7-6-12(5-4-8-16)9-13(14)17/h6-7,9H,4-5,8,10,16H2,1-3H3.
What are the key properties of 1-[6-(3-aminopropyl)-2,2-dimethyl-3H-1,4-benzoxazin-4-yl]ethanone?
1-[6-(3-aminopropyl)-2,2-dimethyl-3H-1,4-benzoxazin-4-yl]ethanone has a molecular weight of 262.35 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(3-aminopropyl)-2,2-dimethyl-3H-1,4-benzoxazin-4-yl]ethanone is sourced from PubChem (CID 82340644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).