2-hexyl-3,4-dihydro-2H-1,4-benzoxazine

C14H21NO — CID 86212480

IUPAC2-hexyl-3,4-dihydro-2H-1,4-benzoxazine
SMILESCCCCCCC1CNc2ccccc2O1
InChIInChI=1S/C14H21NO/c1-2-3-4-5-8-12-11-15-13-9-6-7-10-14(13)16-12/h6-7,9-10,12,15H,2-5,8,11H2,1H3
InChIKeyQLBWXUVWRGIZBC-UHFFFAOYSA-N
MW219.33 g/mol
LogP3.83
Rot. Bonds5

About 2-hexyl-3,4-dihydro-2H-1,4-benzoxazine

2-hexyl-3,4-dihydro-2H-1,4-benzoxazine (PubChem CID 86212480) has the molecular formula C14H21NO and a molecular weight of 219.33 g/mol. Its IUPAC name is 2-hexyl-3,4-dihydro-2H-1,4-benzoxazine.

Molecular Properties

Compound Name2-hexyl-3,4-dihydro-2H-1,4-benzoxazine
PubChem CID86212480
Molecular FormulaC14H21NO
Molecular Weight219.33 g/mol
Exact Mass219.16
IUPAC Name2-hexyl-3,4-dihydro-2H-1,4-benzoxazine
SMILESCCCCCCC1CNc2ccccc2O1
InChIInChI=1S/C14H21NO/c1-2-3-4-5-8-12-11-15-13-9-6-7-10-14(13)16-12/h6-7,9-10,12,15H,2-5,8,11H2,1H3
InChIKeyQLBWXUVWRGIZBC-UHFFFAOYSA-N
XLogP3.83
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(3,4-dihydro-2H-1,4-benzoxazin-2-ylmethyl)-N-ethylbutan-1-amine
CID 43199652
(2S)-2-butyl-7-methyl-3,4-dihydro-2H-1,4-benzoxazine
CID 92716688
2-[(2-ethylphenyl)methyl]-3,4-dihydro-2H-1,4-benzoxazine
CID 82228863
N-(3,4-dihydro-2H-1,4-benzoxazin-2-ylmethyl)-3-ethylpentan-3-amine
CID 65041406
2-(cyclopentyloxymethyl)-3,4-dihydro-2H-1,4-benzoxazine
CID 117051051
2-(pyrrolidin-1-ylmethyl)-3,4-dihydro-2H-1,4-benzoxazine
CID 43199391
N-ethyl-2-hexyl-3,4-dihydro-2H-chromen-4-amine
CID 114712202
N-(3,4-dihydro-2H-1,4-benzoxazin-2-ylmethyl)-3-methyl-2-propan-2-ylbutan-1-amine
CID 102913570
2-[(3-methoxypiperidin-1-yl)methyl]-3,4-dihydro-2H-1,4-benzoxazine
CID 102963813
2-[(4,4-dimethylazepan-1-yl)methyl]-3,4-dihydro-2H-1,4-benzoxazine
CID 65282637
1-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)-N-(furan-2-ylmethyl)-N-methylmethanamine
CID 43527003
N-(3,4-dihydro-2H-1,4-benzoxazin-2-ylmethyl)-4,4,4-trifluorobutan-1-amine
CID 115520148

Frequently Asked Questions

What is the IUPAC name of 2-hexyl-3,4-dihydro-2H-1,4-benzoxazine?
The IUPAC name of 2-hexyl-3,4-dihydro-2H-1,4-benzoxazine (CID 86212480) is 2-hexyl-3,4-dihydro-2H-1,4-benzoxazine.
What is the SMILES notation for 2-hexyl-3,4-dihydro-2H-1,4-benzoxazine?
The canonical SMILES for 2-hexyl-3,4-dihydro-2H-1,4-benzoxazine is CCCCCCC1CNc2ccccc2O1.
What is the InChIKey of 2-hexyl-3,4-dihydro-2H-1,4-benzoxazine?
The InChIKey is QLBWXUVWRGIZBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO/c1-2-3-4-5-8-12-11-15-13-9-6-7-10-14(13)16-12/h6-7,9-10,12,15H,2-5,8,11H2,1H3.
What are the key properties of 2-hexyl-3,4-dihydro-2H-1,4-benzoxazine?
2-hexyl-3,4-dihydro-2H-1,4-benzoxazine has a molecular weight of 219.33 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyl-3,4-dihydro-2H-1,4-benzoxazine is sourced from PubChem (CID 86212480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).