2-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-N-[(4-fluorophenyl)methyl]ethanamine

C17H19FN2O — CID 82261463

IUPAC2-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-N-[(4-fluorophenyl)methyl]ethanamine
SMILESFc1ccc(CNCCc2ccc3c(c2)NCCO3)cc1
InChIInChI=1S/C17H19FN2O/c18-15-4-1-14(2-5-15)12-19-8-7-13-3-6-17-16(11-13)20-9-10-21-17/h1-6,11,19-20H,7-10,12H2
InChIKeyKCXYVNABUMXPCQ-UHFFFAOYSA-N
MW286.35 g/mol
LogP2.96
Rot. Bonds5

About 2-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-N-[(4-fluorophenyl)methyl]ethanamine

2-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-N-[(4-fluorophenyl)methyl]ethanamine (PubChem CID 82261463) has the molecular formula C17H19FN2O and a molecular weight of 286.35 g/mol. Its IUPAC name is 2-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-N-[(4-fluorophenyl)methyl]ethanamine.

Molecular Properties

Compound Name2-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-N-[(4-fluorophenyl)methyl]ethanamine
PubChem CID82261463
Molecular FormulaC17H19FN2O
Molecular Weight286.35 g/mol
Exact Mass286.15
IUPAC Name2-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-N-[(4-fluorophenyl)methyl]ethanamine
SMILESFc1ccc(CNCCc2ccc3c(c2)NCCO3)cc1
InChIInChI=1S/C17H19FN2O/c18-15-4-1-14(2-5-15)12-19-8-7-13-3-6-17-16(11-13)20-9-10-21-17/h1-6,11,19-20H,7-10,12H2
InChIKeyKCXYVNABUMXPCQ-UHFFFAOYSA-N
XLogP2.96
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-N-[(4-methylphenyl)methyl]ethanamine
CID 82261464
2-(cyclohexen-1-yl)-N-[2-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethyl]ethanamine
CID 82261489
2-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-N-(oxolan-2-ylmethyl)ethanamine
CID 82261461
3,4-dihydro-2H-1,4-benzoxazin-6-ylmethanol
CID 12000271
2-[2-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethylamino]propanoic acid
CID 82261439
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-fluorophenyl)ethanamine;hydrochloride
CID 45074881
1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-[2-(4-hydroxyphenyl)ethylamino]ethanone
CID 95416716
4-[2-[1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)butan-2-ylamino]ethyl]phenol
CID 82261317
N-[(4-fluorophenyl)methyl]-2-naphthalen-2-ylethanamine
CID 174517762
2-(benzylamino)-1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethanone
CID 82261178
3-[4-[[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]methyl]phenyl]propan-1-amine
CID 143299498
N-[(4-fluorophenyl)methyl]-2-(3-methylphenyl)ethanamine
CID 62314975

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-N-[(4-fluorophenyl)methyl]ethanamine?
The IUPAC name of 2-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-N-[(4-fluorophenyl)methyl]ethanamine (CID 82261463) is 2-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-N-[(4-fluorophenyl)methyl]ethanamine.
What is the SMILES notation for 2-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-N-[(4-fluorophenyl)methyl]ethanamine?
The canonical SMILES for 2-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-N-[(4-fluorophenyl)methyl]ethanamine is Fc1ccc(CNCCc2ccc3c(c2)NCCO3)cc1.
What is the InChIKey of 2-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-N-[(4-fluorophenyl)methyl]ethanamine?
The InChIKey is KCXYVNABUMXPCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN2O/c18-15-4-1-14(2-5-15)12-19-8-7-13-3-6-17-16(11-13)20-9-10-21-17/h1-6,11,19-20H,7-10,12H2.
What are the key properties of 2-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-N-[(4-fluorophenyl)methyl]ethanamine?
2-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-N-[(4-fluorophenyl)methyl]ethanamine has a molecular weight of 286.35 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-N-[(4-fluorophenyl)methyl]ethanamine is sourced from PubChem (CID 82261463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).