[2-ethyl-4-(2-methylprop-2-enyl)-2,3-dihydro-1,4-benzoxazin-7-yl]methanamine

C15H22N2O — CID 82339178

IUPAC[2-ethyl-4-(2-methylprop-2-enyl)-2,3-dihydro-1,4-benzoxazin-7-yl]methanamine
SMILESC=C(C)CN1CC(CC)Oc2cc(CN)ccc21
InChIInChI=1S/C15H22N2O/c1-4-13-10-17(9-11(2)3)14-6-5-12(8-16)7-15(14)18-13/h5-7,13H,2,4,8-10,16H2,1,3H3
InChIKeyOQYPWUAVWQMOGW-UHFFFAOYSA-N
MW246.35 g/mol
LogP2.70
Rot. Bonds4

About [2-ethyl-4-(2-methylprop-2-enyl)-2,3-dihydro-1,4-benzoxazin-7-yl]methanamine

[2-ethyl-4-(2-methylprop-2-enyl)-2,3-dihydro-1,4-benzoxazin-7-yl]methanamine (PubChem CID 82339178) has the molecular formula C15H22N2O and a molecular weight of 246.35 g/mol. Its IUPAC name is [2-ethyl-4-(2-methylprop-2-enyl)-2,3-dihydro-1,4-benzoxazin-7-yl]methanamine.

Molecular Properties

Compound Name[2-ethyl-4-(2-methylprop-2-enyl)-2,3-dihydro-1,4-benzoxazin-7-yl]methanamine
PubChem CID82339178
Molecular FormulaC15H22N2O
Molecular Weight246.35 g/mol
Exact Mass246.17
IUPAC Name[2-ethyl-4-(2-methylprop-2-enyl)-2,3-dihydro-1,4-benzoxazin-7-yl]methanamine
SMILESC=C(C)CN1CC(CC)Oc2cc(CN)ccc21
InChIInChI=1S/C15H22N2O/c1-4-13-10-17(9-11(2)3)14-6-5-12(8-16)7-15(14)18-13/h5-7,13H,2,4,8-10,16H2,1,3H3
InChIKeyOQYPWUAVWQMOGW-UHFFFAOYSA-N
XLogP2.70
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[7-(aminomethyl)-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]butanoic acid
CID 82339186
(4-butyl-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methanamine
CID 82339065
2-ethyl-4-(methoxymethyl)-2,3-dihydro-1,4-benzoxazin-7-amine
CID 82025339
2-ethyl-4-pentyl-2,3-dihydro-1,4-benzoxazin-7-amine
CID 82025271
[4-[(4-fluorophenyl)methyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]methanamine
CID 82339059
1-[6-(3-aminopropyl)-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 82340594
2-amino-1-(2,4-diethyl-2,3-dihydro-1,4-benzoxazin-6-yl)ethanone
CID 82340408
2-ethyl-4-(2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,4-benzoxazin-7-amine
CID 82025387
(4-benzyl-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-7-yl)methanamine
CID 82339198
4-[(4-chlorophenyl)methyl]-2-ethyl-2,3-dihydro-1,4-benzoxazin-6-amine
CID 82025212
(4-propyl-2,3-dihydro-1,4-benzoxazin-7-yl)methanamine
CID 82339274
1-[6-(3-aminopropyl)-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-one
CID 82340817

Frequently Asked Questions

What is the IUPAC name of [2-ethyl-4-(2-methylprop-2-enyl)-2,3-dihydro-1,4-benzoxazin-7-yl]methanamine?
The IUPAC name of [2-ethyl-4-(2-methylprop-2-enyl)-2,3-dihydro-1,4-benzoxazin-7-yl]methanamine (CID 82339178) is [2-ethyl-4-(2-methylprop-2-enyl)-2,3-dihydro-1,4-benzoxazin-7-yl]methanamine.
What is the SMILES notation for [2-ethyl-4-(2-methylprop-2-enyl)-2,3-dihydro-1,4-benzoxazin-7-yl]methanamine?
The canonical SMILES for [2-ethyl-4-(2-methylprop-2-enyl)-2,3-dihydro-1,4-benzoxazin-7-yl]methanamine is C=C(C)CN1CC(CC)Oc2cc(CN)ccc21.
What is the InChIKey of [2-ethyl-4-(2-methylprop-2-enyl)-2,3-dihydro-1,4-benzoxazin-7-yl]methanamine?
The InChIKey is OQYPWUAVWQMOGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O/c1-4-13-10-17(9-11(2)3)14-6-5-12(8-16)7-15(14)18-13/h5-7,13H,2,4,8-10,16H2,1,3H3.
What are the key properties of [2-ethyl-4-(2-methylprop-2-enyl)-2,3-dihydro-1,4-benzoxazin-7-yl]methanamine?
[2-ethyl-4-(2-methylprop-2-enyl)-2,3-dihydro-1,4-benzoxazin-7-yl]methanamine has a molecular weight of 246.35 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethyl-4-(2-methylprop-2-enyl)-2,3-dihydro-1,4-benzoxazin-7-yl]methanamine is sourced from PubChem (CID 82339178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).