3-methyl-6-(2,4,4-trimethylpentan-2-yl)-2,4-dihydro-1,3-benzoxazine

C17H27NO — CID 100999113

IUPAC3-methyl-6-(2,4,4-trimethylpentan-2-yl)-2,4-dihydro-1,3-benzoxazine
SMILESCN1COc2ccc(C(C)(C)CC(C)(C)C)cc2C1
InChIInChI=1S/C17H27NO/c1-16(2,3)11-17(4,5)14-7-8-15-13(9-14)10-18(6)12-19-15/h7-9H,10-12H2,1-6H3
InChIKeyYLEQFNSPOFWRFH-UHFFFAOYSA-N
MW261.41 g/mol
LogP4.18
Rot. Bonds2

About 3-methyl-6-(2,4,4-trimethylpentan-2-yl)-2,4-dihydro-1,3-benzoxazine

3-methyl-6-(2,4,4-trimethylpentan-2-yl)-2,4-dihydro-1,3-benzoxazine (PubChem CID 100999113) has the molecular formula C17H27NO and a molecular weight of 261.41 g/mol. Its IUPAC name is 3-methyl-6-(2,4,4-trimethylpentan-2-yl)-2,4-dihydro-1,3-benzoxazine.

Molecular Properties

Compound Name3-methyl-6-(2,4,4-trimethylpentan-2-yl)-2,4-dihydro-1,3-benzoxazine
PubChem CID100999113
Molecular FormulaC17H27NO
Molecular Weight261.41 g/mol
Exact Mass261.21
IUPAC Name3-methyl-6-(2,4,4-trimethylpentan-2-yl)-2,4-dihydro-1,3-benzoxazine
SMILESCN1COc2ccc(C(C)(C)CC(C)(C)C)cc2C1
InChIInChI=1S/C17H27NO/c1-16(2,3)11-17(4,5)14-7-8-15-13(9-14)10-18(6)12-19-15/h7-9H,10-12H2,1-6H3
InChIKeyYLEQFNSPOFWRFH-UHFFFAOYSA-N
XLogP4.18
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.41
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3,5-dimethyl-6-[2-(3-methyl-2,4-dihydro-1,3-benzoxazin-6-yl)propan-2-yl]-2,4-dihydro-1,3-benzoxazine
CID 155216931
3,6-dimethyl-2,4-dihydro-1,3-benzoxazine;2-[6-[2-[3-(2-hydroxyethyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazin-3-yl]ethanol;2-(6-methyl-2,4-dihydro-1,3-benzoxazin-3-yl)ethanol
CID 161164843
6-[2-[(4aR)-3-methyl-2,4,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazin-6-yl]propan-2-yl]-3-methyl-2,4-dihydro-1,3-benzoxazine
CID 143007627
3-[8-(6-tert-butyl-2,4-dihydro-1,3-benzoxazin-3-yl)octyl]-6-[3-[8-(6-tert-butyl-2,4-dihydro-1,3-benzoxazin-3-yl)octyl]-2,4-dihydro-1,3-benzoxazin-6-yl]-2,4-dihydro-1,3-benzoxazine
CID 139547088
N-methyl-5-(2,4,4-trimethylpentan-2-yl)-2,3-dihydro-1-benzofuran-3-amine
CID 43512363
3-[(2R)-3-methylbutan-2-yl]-6-[2-[3-[(2R)-3-methylbutan-2-yl]-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazine
CID 102436538
3-tert-butyl-6-(2,2-dimethylpropyl)-2,4-dihydro-1,3-benzoxazine
CID 170258397
3-(3,5-dimethylphenyl)-6-[2-[3-(3,5-dimethylphenyl)-2,4-dihydro-1,3-benzoxazin-6-yl]propan-2-yl]-2,4-dihydro-1,3-benzoxazine
CID 102013043
4-[6-[1-phenyl-1-[3-(3-sulfanylbutyl)-2,4-dihydro-1,3-benzoxazin-6-yl]ethyl]-2,4-dihydro-1,3-benzoxazin-3-yl]butane-2-thiol
CID 171401322
6,8-ditert-butyl-3-methyl-2,4-dihydro-1,3-benzoxazine
CID 15937139
2-(2,3-dihydro-1-benzofuran-5-yl)-2-methylpropane-1-thiol
CID 116866512
N,N-bis[[3-phenyl-6-[2-(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)propan-2-yl]-2,4-dihydro-1,3-benzoxazin-8-yl]methyl]aniline;3-methyl-6-[1-(3-methyl-2,4-dihydro-1,3-benzoxazin-6-yl)-1-[4-[2-(3-methyl-2,4-dihydro-1,3-benzoxazin-6-yl)propan-2-yl]phenyl]ethyl]-2,4-dihydro-1,3-benzoxazine;3-phenyl-6-[1-(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)-1-[4-[2-(3-phenyl-2,4-dihydro-1,3-benzoxazin-6-yl)propan-2-yl]phenyl]ethyl]-2,4-dihydro-1,3-benzoxazine
CID 158840220

Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-(2,4,4-trimethylpentan-2-yl)-2,4-dihydro-1,3-benzoxazine?
The IUPAC name of 3-methyl-6-(2,4,4-trimethylpentan-2-yl)-2,4-dihydro-1,3-benzoxazine (CID 100999113) is 3-methyl-6-(2,4,4-trimethylpentan-2-yl)-2,4-dihydro-1,3-benzoxazine.
What is the SMILES notation for 3-methyl-6-(2,4,4-trimethylpentan-2-yl)-2,4-dihydro-1,3-benzoxazine?
The canonical SMILES for 3-methyl-6-(2,4,4-trimethylpentan-2-yl)-2,4-dihydro-1,3-benzoxazine is CN1COc2ccc(C(C)(C)CC(C)(C)C)cc2C1.
What is the InChIKey of 3-methyl-6-(2,4,4-trimethylpentan-2-yl)-2,4-dihydro-1,3-benzoxazine?
The InChIKey is YLEQFNSPOFWRFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO/c1-16(2,3)11-17(4,5)14-7-8-15-13(9-14)10-18(6)12-19-15/h7-9H,10-12H2,1-6H3.
What are the key properties of 3-methyl-6-(2,4,4-trimethylpentan-2-yl)-2,4-dihydro-1,3-benzoxazine?
3-methyl-6-(2,4,4-trimethylpentan-2-yl)-2,4-dihydro-1,3-benzoxazine has a molecular weight of 261.41 g/mol, XLogP of 4.18, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-(2,4,4-trimethylpentan-2-yl)-2,4-dihydro-1,3-benzoxazine is sourced from PubChem (CID 100999113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).