6-tert-butyl-2-(cyclopentylmethyl)-3,4-dihydro-2H-1,4-benzoxazine

C18H27NO — CID 103159145

IUPAC6-tert-butyl-2-(cyclopentylmethyl)-3,4-dihydro-2H-1,4-benzoxazine
SMILESCC(C)(C)c1ccc2c(c1)NCC(CC1CCCC1)O2
InChIInChI=1S/C18H27NO/c1-18(2,3)14-8-9-17-16(11-14)19-12-15(20-17)10-13-6-4-5-7-13/h8-9,11,13,15,19H,4-7,10,12H2,1-3H3
InChIKeyKAWRJUWPQRYPHW-UHFFFAOYSA-N
MW273.42 g/mol
LogP4.74
Rot. Bonds2

About 6-tert-butyl-2-(cyclopentylmethyl)-3,4-dihydro-2H-1,4-benzoxazine

6-tert-butyl-2-(cyclopentylmethyl)-3,4-dihydro-2H-1,4-benzoxazine (PubChem CID 103159145) has the molecular formula C18H27NO and a molecular weight of 273.42 g/mol. Its IUPAC name is 6-tert-butyl-2-(cyclopentylmethyl)-3,4-dihydro-2H-1,4-benzoxazine.

Molecular Properties

Compound Name6-tert-butyl-2-(cyclopentylmethyl)-3,4-dihydro-2H-1,4-benzoxazine
PubChem CID103159145
Molecular FormulaC18H27NO
Molecular Weight273.42 g/mol
Exact Mass273.21
IUPAC Name6-tert-butyl-2-(cyclopentylmethyl)-3,4-dihydro-2H-1,4-benzoxazine
SMILESCC(C)(C)c1ccc2c(c1)NCC(CC1CCCC1)O2
InChIInChI=1S/C18H27NO/c1-18(2,3)14-8-9-17-16(11-14)19-12-15(20-17)10-13-6-4-5-7-13/h8-9,11,13,15,19H,4-7,10,12H2,1-3H3
InChIKeyKAWRJUWPQRYPHW-UHFFFAOYSA-N
XLogP4.74
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

7-tert-butyl-2-methyl-3,4-dihydro-2H-1,4-benzoxazine
CID 90244467
methyl 3-[(2S)-6-(cyclohexylmethyl)-3,4-dihydro-2H-1,4-benzoxazin-2-yl]propanoate
CID 129306837
2-[(4-tert-butylphenyl)methyl]-7-methyl-3,4-dihydro-2H-1,4-benzoxazine
CID 82228819
8-tert-butyl-2-methyl-2,3,4,4a,10,10a-hexahydro-1H-phenoxazine
CID 115825490
2,6-bis(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazine
CID 81197834
3-(4-tert-butylphenyl)-N-[2-[(dimethylamino)methyl]-3,4-dihydro-2H-1,4-benzoxazin-6-yl]prop-2-enamide
CID 76617158
8-tert-butyl-1,3,4,4a,10,10a-hexahydropyrano[4,3-b][1,4]benzoxazine
CID 115825492
N-ethyl-2-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-amine
CID 82059310
(6-bromo-3,4-dihydro-2H-1,4-benzoxazin-2-yl)methanol;hydrochloride
CID 136576225
2-(cyclohexylamino)-1-(2-ethyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethanone
CID 82261703
(2-ethyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-pyrrolidin-2-ylmethanone
CID 82341426
2-(2-ethyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-N,N-dimethylethanamine
CID 82261139

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-(cyclopentylmethyl)-3,4-dihydro-2H-1,4-benzoxazine?
The IUPAC name of 6-tert-butyl-2-(cyclopentylmethyl)-3,4-dihydro-2H-1,4-benzoxazine (CID 103159145) is 6-tert-butyl-2-(cyclopentylmethyl)-3,4-dihydro-2H-1,4-benzoxazine.
What is the SMILES notation for 6-tert-butyl-2-(cyclopentylmethyl)-3,4-dihydro-2H-1,4-benzoxazine?
The canonical SMILES for 6-tert-butyl-2-(cyclopentylmethyl)-3,4-dihydro-2H-1,4-benzoxazine is CC(C)(C)c1ccc2c(c1)NCC(CC1CCCC1)O2.
What is the InChIKey of 6-tert-butyl-2-(cyclopentylmethyl)-3,4-dihydro-2H-1,4-benzoxazine?
The InChIKey is KAWRJUWPQRYPHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO/c1-18(2,3)14-8-9-17-16(11-14)19-12-15(20-17)10-13-6-4-5-7-13/h8-9,11,13,15,19H,4-7,10,12H2,1-3H3.
What are the key properties of 6-tert-butyl-2-(cyclopentylmethyl)-3,4-dihydro-2H-1,4-benzoxazine?
6-tert-butyl-2-(cyclopentylmethyl)-3,4-dihydro-2H-1,4-benzoxazine has a molecular weight of 273.42 g/mol, XLogP of 4.74, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-(cyclopentylmethyl)-3,4-dihydro-2H-1,4-benzoxazine is sourced from PubChem (CID 103159145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).