[8-(4-ethoxy-2-methylphenyl)-6-fluoro-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methanamine

C18H21FN2O2 — CID 68554266

IUPAC[8-(4-ethoxy-2-methylphenyl)-6-fluoro-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methanamine
SMILESCCOc1ccc(-c2cc(F)cc3c2OC(CN)CN3)c(C)c1
InChIInChI=1S/C18H21FN2O2/c1-3-22-13-4-5-15(11(2)6-13)16-7-12(19)8-17-18(16)23-14(9-20)10-21-17/h4-8,14,21H,3,9-10,20H2,1-2H3
InChIKeyPAHUPKVDQAQETD-UHFFFAOYSA-N
MW316.38 g/mol
LogP3.33
Rot. Bonds4

About [8-(4-ethoxy-2-methylphenyl)-6-fluoro-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methanamine

[8-(4-ethoxy-2-methylphenyl)-6-fluoro-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methanamine (PubChem CID 68554266) has the molecular formula C18H21FN2O2 and a molecular weight of 316.38 g/mol. Its IUPAC name is [8-(4-ethoxy-2-methylphenyl)-6-fluoro-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methanamine.

Molecular Properties

Compound Name[8-(4-ethoxy-2-methylphenyl)-6-fluoro-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methanamine
PubChem CID68554266
Molecular FormulaC18H21FN2O2
Molecular Weight316.38 g/mol
Exact Mass316.16
IUPAC Name[8-(4-ethoxy-2-methylphenyl)-6-fluoro-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methanamine
SMILESCCOc1ccc(-c2cc(F)cc3c2OC(CN)CN3)c(C)c1
InChIInChI=1S/C18H21FN2O2/c1-3-22-13-4-5-15(11(2)6-13)16-7-12(19)8-17-18(16)23-14(9-20)10-21-17/h4-8,14,21H,3,9-10,20H2,1-2H3
InChIKeyPAHUPKVDQAQETD-UHFFFAOYSA-N
XLogP3.33
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-methyl-3,4-dihydro-2H-1,4-benzoxazine
CID 649409
{2-[4-(2-Methoxy-phenyl)-piperazin-1-yl]-ethyl}-(5-methoxy-1,2,3,4-tetrahydro-naphthalen-1-yl)-amine
CID 10453320
1-(2-(2-Fluorobenzyloxy)phenyl)piperazine
CID 45483446
6-[(~{e})-(3-Fluoranyl-6~{h}-Benzo[c][1]benzoxepin-11-Ylidene)methyl]-4~{h}-1,4-Benzoxazin-3-One
CID 118796369
{2-[4-(2-Methoxy-phenyl)-piperazin-1-yl]-ethyl}-(7-methoxy-1,2,3,4-tetrahydro-naphthalen-1-yl)-amine
CID 10408398
{3-[4-(2-Methoxy-phenyl)-piperazin-1-yl]-propyl}-(5-methoxy-1,2,3,4-tetrahydro-naphthalen-1-yl)-amine
CID 10669248
(2-Methoxybenzyl)(4-methoxy-3-biphenylyl)amine
CID 784343
(2,2,4-Trimethyl-5-prop-2-enyl-1,5-dihydrochromeno[3,4-f]quinolin-10-yl)methanamine
CID 11057125
4-propyl-3-(3-(1,1,2,2-tetrafluoroethoxy)phenyl)-8-(3-(trifluoromethoxy)phenyl)-3,4-dihydro-2H-benzo[b][1,4]oxazine
CID 24767818
[3-methyl-4-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]phenyl] acetate
CID 57585514
[3-methyl-4-[2-(8-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]phenyl] acetate
CID 57585534
(2S,3R)-8-morpholin-4-yl-3-(2,4,5-trifluorophenyl)-2,3-dihydro-1H-benzo[f]chromen-2-amine
CID 130391940

Frequently Asked Questions

What is the IUPAC name of [8-(4-ethoxy-2-methylphenyl)-6-fluoro-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methanamine?
The IUPAC name of [8-(4-ethoxy-2-methylphenyl)-6-fluoro-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methanamine (CID 68554266) is [8-(4-ethoxy-2-methylphenyl)-6-fluoro-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methanamine.
What is the SMILES notation for [8-(4-ethoxy-2-methylphenyl)-6-fluoro-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methanamine?
The canonical SMILES for [8-(4-ethoxy-2-methylphenyl)-6-fluoro-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methanamine is CCOc1ccc(-c2cc(F)cc3c2OC(CN)CN3)c(C)c1.
What is the InChIKey of [8-(4-ethoxy-2-methylphenyl)-6-fluoro-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methanamine?
The InChIKey is PAHUPKVDQAQETD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN2O2/c1-3-22-13-4-5-15(11(2)6-13)16-7-12(19)8-17-18(16)23-14(9-20)10-21-17/h4-8,14,21H,3,9-10,20H2,1-2H3.
What are the key properties of [8-(4-ethoxy-2-methylphenyl)-6-fluoro-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methanamine?
[8-(4-ethoxy-2-methylphenyl)-6-fluoro-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methanamine has a molecular weight of 316.38 g/mol, XLogP of 3.33, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(4-ethoxy-2-methylphenyl)-6-fluoro-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methanamine is sourced from PubChem (CID 68554266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).