(2S)-2-butyl-7-methyl-3,4-dihydro-2H-1,4-benzoxazine

C13H19NO — CID 92716688

IUPAC(2S)-2-butyl-7-methyl-3,4-dihydro-2H-1,4-benzoxazine
SMILESCCCC[C@H]1CNc2ccc(C)cc2O1
InChIInChI=1S/C13H19NO/c1-3-4-5-11-9-14-12-7-6-10(2)8-13(12)15-11/h6-8,11,14H,3-5,9H2,1-2H3/t11-/m0/s1
InChIKeyIBDVHLDHPVAJRE-NSHDSACASA-N
MW205.30 g/mol
LogP3.36
Rot. Bonds3

About (2S)-2-butyl-7-methyl-3,4-dihydro-2H-1,4-benzoxazine

(2S)-2-butyl-7-methyl-3,4-dihydro-2H-1,4-benzoxazine (PubChem CID 92716688) has the molecular formula C13H19NO and a molecular weight of 205.30 g/mol. Its IUPAC name is (2S)-2-butyl-7-methyl-3,4-dihydro-2H-1,4-benzoxazine.

Molecular Properties

Compound Name(2S)-2-butyl-7-methyl-3,4-dihydro-2H-1,4-benzoxazine
PubChem CID92716688
Molecular FormulaC13H19NO
Molecular Weight205.30 g/mol
Exact Mass205.15
IUPAC Name(2S)-2-butyl-7-methyl-3,4-dihydro-2H-1,4-benzoxazine
SMILESCCCC[C@H]1CNc2ccc(C)cc2O1
InChIInChI=1S/C13H19NO/c1-3-4-5-11-9-14-12-7-6-10(2)8-13(12)15-11/h6-8,11,14H,3-5,9H2,1-2H3/t11-/m0/s1
InChIKeyIBDVHLDHPVAJRE-NSHDSACASA-N
XLogP3.36
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.30
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(2R)-7-methyl-3,4-dihydro-2H-1,4-benzoxazin-2-yl]ethanol
CID 89163021
2-[(2-ethylphenyl)methyl]-7-methyl-3,4-dihydro-2H-1,4-benzoxazine
CID 82228803
2-hexyl-3,4-dihydro-2H-1,4-benzoxazine
CID 86212480
7-methyl-2-[(2-methylphenyl)methyl]-3,4-dihydro-2H-1,4-benzoxazine
CID 82228820
2-[(3,4-dimethylphenyl)methyl]-7-methyl-3,4-dihydro-2H-1,4-benzoxazine
CID 82228808
2-[(4-tert-butylphenyl)methyl]-7-methyl-3,4-dihydro-2H-1,4-benzoxazine
CID 82228819
3-butyl-5-methyl-2,3-dihydro-1H-indole
CID 106820126
2-[(2,5-dimethylphenyl)methyl]-3,4-dihydro-2H-1,4-benzoxazin-7-ol
CID 82228774
2-[(3-methylphenyl)methyl]-3,4-dihydro-2H-1,4-benzoxazin-7-ol
CID 82228787
N-(3,4-dihydro-2H-1,4-benzoxazin-2-ylmethyl)-N-ethylbutan-1-amine
CID 43199652
3-heptan-2-yl-5-methyl-2,3-dihydro-1H-indole
CID 106820137
2-[(2-ethylphenyl)methyl]-3,4-dihydro-2H-1,4-benzoxazine
CID 82228863

Frequently Asked Questions

What is the IUPAC name of (2S)-2-butyl-7-methyl-3,4-dihydro-2H-1,4-benzoxazine?
The IUPAC name of (2S)-2-butyl-7-methyl-3,4-dihydro-2H-1,4-benzoxazine (CID 92716688) is (2S)-2-butyl-7-methyl-3,4-dihydro-2H-1,4-benzoxazine.
What is the SMILES notation for (2S)-2-butyl-7-methyl-3,4-dihydro-2H-1,4-benzoxazine?
The canonical SMILES for (2S)-2-butyl-7-methyl-3,4-dihydro-2H-1,4-benzoxazine is CCCC[C@H]1CNc2ccc(C)cc2O1.
What is the InChIKey of (2S)-2-butyl-7-methyl-3,4-dihydro-2H-1,4-benzoxazine?
The InChIKey is IBDVHLDHPVAJRE-NSHDSACASA-N. The full InChI is InChI=1S/C13H19NO/c1-3-4-5-11-9-14-12-7-6-10(2)8-13(12)15-11/h6-8,11,14H,3-5,9H2,1-2H3/t11-/m0/s1.
What are the key properties of (2S)-2-butyl-7-methyl-3,4-dihydro-2H-1,4-benzoxazine?
(2S)-2-butyl-7-methyl-3,4-dihydro-2H-1,4-benzoxazine has a molecular weight of 205.30 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-butyl-7-methyl-3,4-dihydro-2H-1,4-benzoxazine is sourced from PubChem (CID 92716688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).