[2-methyl-4-(1-phenylethyl)-2,3-dihydro-1,4-benzoxazin-7-yl]methanamine

C18H22N2O — CID 82339068

IUPAC[2-methyl-4-(1-phenylethyl)-2,3-dihydro-1,4-benzoxazin-7-yl]methanamine
SMILESCC1CN(C(C)c2ccccc2)c2ccc(CN)cc2O1
InChIInChI=1S/C18H22N2O/c1-13-12-20(14(2)16-6-4-3-5-7-16)17-9-8-15(11-19)10-18(17)21-13/h3-10,13-14H,11-12,19H2,1-2H3
InChIKeyQMCWEUCSYNKNKX-UHFFFAOYSA-N
MW282.39 g/mol
LogP3.49
Rot. Bonds3

About [2-methyl-4-(1-phenylethyl)-2,3-dihydro-1,4-benzoxazin-7-yl]methanamine

[2-methyl-4-(1-phenylethyl)-2,3-dihydro-1,4-benzoxazin-7-yl]methanamine (PubChem CID 82339068) has the molecular formula C18H22N2O and a molecular weight of 282.39 g/mol. Its IUPAC name is [2-methyl-4-(1-phenylethyl)-2,3-dihydro-1,4-benzoxazin-7-yl]methanamine.

Molecular Properties

Compound Name[2-methyl-4-(1-phenylethyl)-2,3-dihydro-1,4-benzoxazin-7-yl]methanamine
PubChem CID82339068
Molecular FormulaC18H22N2O
Molecular Weight282.39 g/mol
Exact Mass282.17
IUPAC Name[2-methyl-4-(1-phenylethyl)-2,3-dihydro-1,4-benzoxazin-7-yl]methanamine
SMILESCC1CN(C(C)c2ccccc2)c2ccc(CN)cc2O1
InChIInChI=1S/C18H22N2O/c1-13-12-20(14(2)16-6-4-3-5-7-16)17-9-8-15(11-19)10-18(17)21-13/h3-10,13-14H,11-12,19H2,1-2H3
InChIKeyQMCWEUCSYNKNKX-UHFFFAOYSA-N
XLogP3.49
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

propyl 2-[7-(aminomethyl)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]propanoate
CID 82339051
1-[7-(aminomethyl)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-phenylethanone
CID 82339338
(2,4-dimethyl-2,3-dihydro-1,4-benzoxazin-6-yl)methanamine
CID 82096688
[7-(aminomethyl)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-(2-methylphenyl)methanone
CID 82339335
7-(aminomethyl)-2-methyl-N-phenyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide
CID 82339339
(4-butyl-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methanamine
CID 82339065
(4-benzyl-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-7-yl)methanamine
CID 82339198
[4-[(4-fluorophenyl)methyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]methanamine
CID 82339059
1-[6-(aminomethyl)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 82096690
2-(2-methyl-6-propan-2-yl-2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-amine
CID 82142991
(2,4-dimethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine
CID 117046214
1-[7-(aminomethyl)-2-propan-2-yl-2,3-dihydro-1,4-benzoxazin-4-yl]-3-methylbutan-1-one
CID 82339390

Frequently Asked Questions

What is the IUPAC name of [2-methyl-4-(1-phenylethyl)-2,3-dihydro-1,4-benzoxazin-7-yl]methanamine?
The IUPAC name of [2-methyl-4-(1-phenylethyl)-2,3-dihydro-1,4-benzoxazin-7-yl]methanamine (CID 82339068) is [2-methyl-4-(1-phenylethyl)-2,3-dihydro-1,4-benzoxazin-7-yl]methanamine.
What is the SMILES notation for [2-methyl-4-(1-phenylethyl)-2,3-dihydro-1,4-benzoxazin-7-yl]methanamine?
The canonical SMILES for [2-methyl-4-(1-phenylethyl)-2,3-dihydro-1,4-benzoxazin-7-yl]methanamine is CC1CN(C(C)c2ccccc2)c2ccc(CN)cc2O1.
What is the InChIKey of [2-methyl-4-(1-phenylethyl)-2,3-dihydro-1,4-benzoxazin-7-yl]methanamine?
The InChIKey is QMCWEUCSYNKNKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O/c1-13-12-20(14(2)16-6-4-3-5-7-16)17-9-8-15(11-19)10-18(17)21-13/h3-10,13-14H,11-12,19H2,1-2H3.
What are the key properties of [2-methyl-4-(1-phenylethyl)-2,3-dihydro-1,4-benzoxazin-7-yl]methanamine?
[2-methyl-4-(1-phenylethyl)-2,3-dihydro-1,4-benzoxazin-7-yl]methanamine has a molecular weight of 282.39 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-4-(1-phenylethyl)-2,3-dihydro-1,4-benzoxazin-7-yl]methanamine is sourced from PubChem (CID 82339068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).