N-(3,4-dihydro-2H-1,4-benzoxazin-2-ylmethyl)-3-methyl-2-propan-2-ylbutan-1-amine

C17H28N2O — CID 102913570

IUPACN-(3,4-dihydro-2H-1,4-benzoxazin-2-ylmethyl)-3-methyl-2-propan-2-ylbutan-1-amine
SMILESCC(C)C(CNCC1CNc2ccccc2O1)C(C)C
InChIInChI=1S/C17H28N2O/c1-12(2)15(13(3)4)11-18-9-14-10-19-16-7-5-6-8-17(16)20-14/h5-8,12-15,18-19H,9-11H2,1-4H3
InChIKeyXBRRIUFFZHBTDM-UHFFFAOYSA-N
MW276.42 g/mol
LogP3.38
Rot. Bonds6

About N-(3,4-dihydro-2H-1,4-benzoxazin-2-ylmethyl)-3-methyl-2-propan-2-ylbutan-1-amine

N-(3,4-dihydro-2H-1,4-benzoxazin-2-ylmethyl)-3-methyl-2-propan-2-ylbutan-1-amine (PubChem CID 102913570) has the molecular formula C17H28N2O and a molecular weight of 276.42 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-1,4-benzoxazin-2-ylmethyl)-3-methyl-2-propan-2-ylbutan-1-amine.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-1,4-benzoxazin-2-ylmethyl)-3-methyl-2-propan-2-ylbutan-1-amine
PubChem CID102913570
Molecular FormulaC17H28N2O
Molecular Weight276.42 g/mol
Exact Mass276.22
IUPAC NameN-(3,4-dihydro-2H-1,4-benzoxazin-2-ylmethyl)-3-methyl-2-propan-2-ylbutan-1-amine
SMILESCC(C)C(CNCC1CNc2ccccc2O1)C(C)C
InChIInChI=1S/C17H28N2O/c1-12(2)15(13(3)4)11-18-9-14-10-19-16-7-5-6-8-17(16)20-14/h5-8,12-15,18-19H,9-11H2,1-4H3
InChIKeyXBRRIUFFZHBTDM-UHFFFAOYSA-N
XLogP3.38
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-(3,4-dihydro-2H-1,4-benzoxazin-2-ylmethyl)-3-methyl-2-propan-2-ylbutan-1-amine with MolForge

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Related Compounds

N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-methyl-2-propan-2-ylbutan-1-amine
CID 102905615
N-(3,4-dihydro-2H-1,4-benzoxazin-2-ylmethyl)-1-(oxolan-2-yl)methanamine
CID 61151159
1,1-dicyclopropyl-N-(3,4-dihydro-2H-1,4-benzoxazin-2-ylmethyl)methanamine
CID 61480688
N-(3,4-dihydro-2H-1,4-benzoxazin-2-ylmethyl)-3-ethylpentan-3-amine
CID 65041406
N-(3,4-dihydro-2H-1,4-benzoxazin-2-ylmethyl)-1-(oxan-2-yl)methanamine
CID 55013332
N-(3,4-dihydro-2H-1,4-benzoxazin-2-ylmethyl)-4,4,4-trifluorobutan-1-amine
CID 115520148
1-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)-N-[[4-[(2R)-1-methylsulfonylpropan-2-yl]phenyl]methyl]methanamine;dihydrochloride
CID 157278994
N-(3,4-dihydro-2H-1,4-benzoxazin-2-ylmethyl)-2-(4-methyl-1,3-thiazol-2-yl)ethanamine
CID 63241013
N-(3,4-dihydro-2H-1,4-benzoxazin-2-ylmethyl)-N-(2-methylpropyl)cyclopropanamine
CID 55000974
2-[(2-ethylphenyl)methyl]-3,4-dihydro-2H-1,4-benzoxazine
CID 82228863
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2,3-dimethylbutan-1-amine
CID 66365130
2-hexyl-3,4-dihydro-2H-1,4-benzoxazine
CID 86212480

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-1,4-benzoxazin-2-ylmethyl)-3-methyl-2-propan-2-ylbutan-1-amine?
The IUPAC name of N-(3,4-dihydro-2H-1,4-benzoxazin-2-ylmethyl)-3-methyl-2-propan-2-ylbutan-1-amine (CID 102913570) is N-(3,4-dihydro-2H-1,4-benzoxazin-2-ylmethyl)-3-methyl-2-propan-2-ylbutan-1-amine.
What is the SMILES notation for N-(3,4-dihydro-2H-1,4-benzoxazin-2-ylmethyl)-3-methyl-2-propan-2-ylbutan-1-amine?
The canonical SMILES for N-(3,4-dihydro-2H-1,4-benzoxazin-2-ylmethyl)-3-methyl-2-propan-2-ylbutan-1-amine is CC(C)C(CNCC1CNc2ccccc2O1)C(C)C.
What is the InChIKey of N-(3,4-dihydro-2H-1,4-benzoxazin-2-ylmethyl)-3-methyl-2-propan-2-ylbutan-1-amine?
The InChIKey is XBRRIUFFZHBTDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O/c1-12(2)15(13(3)4)11-18-9-14-10-19-16-7-5-6-8-17(16)20-14/h5-8,12-15,18-19H,9-11H2,1-4H3.
What are the key properties of N-(3,4-dihydro-2H-1,4-benzoxazin-2-ylmethyl)-3-methyl-2-propan-2-ylbutan-1-amine?
N-(3,4-dihydro-2H-1,4-benzoxazin-2-ylmethyl)-3-methyl-2-propan-2-ylbutan-1-amine has a molecular weight of 276.42 g/mol, XLogP of 3.38, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-1,4-benzoxazin-2-ylmethyl)-3-methyl-2-propan-2-ylbutan-1-amine is sourced from PubChem (CID 102913570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).