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

C18H22N2O — CID 82261464

IUPAC2-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-N-[(4-methylphenyl)methyl]ethanamine
SMILESCc1ccc(CNCCc2ccc3c(c2)NCCO3)cc1
InChIInChI=1S/C18H22N2O/c1-14-2-4-16(5-3-14)13-19-9-8-15-6-7-18-17(12-15)20-10-11-21-18/h2-7,12,19-20H,8-11,13H2,1H3
InChIKeyWIOLBPIEAWOQLZ-UHFFFAOYSA-N
MW282.39 g/mol
LogP3.13
Rot. Bonds5

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

2-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-N-[(4-methylphenyl)methyl]ethanamine (PubChem CID 82261464) has the molecular formula C18H22N2O and a molecular weight of 282.39 g/mol. Its IUPAC name is 2-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-N-[(4-methylphenyl)methyl]ethanamine.

Molecular Properties

Compound Name2-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-N-[(4-methylphenyl)methyl]ethanamine
PubChem CID82261464
Molecular FormulaC18H22N2O
Molecular Weight282.39 g/mol
Exact Mass282.17
IUPAC Name2-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-N-[(4-methylphenyl)methyl]ethanamine
SMILESCc1ccc(CNCCc2ccc3c(c2)NCCO3)cc1
InChIInChI=1S/C18H22N2O/c1-14-2-4-16(5-3-14)13-19-9-8-15-6-7-18-17(12-15)20-10-11-21-18/h2-7,12,19-20H,8-11,13H2,1H3
InChIKeyWIOLBPIEAWOQLZ-UHFFFAOYSA-N
XLogP3.13
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 53.13
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-fluorophenyl)methyl]ethanamine
CID 82261463
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
2-[2-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethylamino]propanoic acid
CID 82261439
3,4-dihydro-2H-1,4-benzoxazin-6-ylmethanol
CID 12000271
2-(3,4-dimethylphenyl)-N-[(4-methylphenyl)methyl]ethanamine
CID 144851881
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(3-methylphenyl)ethanamine
CID 62312995
4-[2-[1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)butan-2-ylamino]ethyl]phenol
CID 82261317
1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-[2-(4-hydroxyphenyl)ethylamino]ethanone
CID 95416716
1-[1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)propan-2-ylamino]propan-2-ol
CID 82261379
6-(3-methylphenyl)-3,4-dihydro-2H-1,4-benzoxazine
CID 116817431
1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-N-(2-methoxyethyl)butan-2-amine
CID 82261347

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-N-[(4-methylphenyl)methyl]ethanamine?
The IUPAC name of 2-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-N-[(4-methylphenyl)methyl]ethanamine (CID 82261464) is 2-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-N-[(4-methylphenyl)methyl]ethanamine.
What is the SMILES notation for 2-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-N-[(4-methylphenyl)methyl]ethanamine?
The canonical SMILES for 2-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-N-[(4-methylphenyl)methyl]ethanamine is Cc1ccc(CNCCc2ccc3c(c2)NCCO3)cc1.
What is the InChIKey of 2-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-N-[(4-methylphenyl)methyl]ethanamine?
The InChIKey is WIOLBPIEAWOQLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O/c1-14-2-4-16(5-3-14)13-19-9-8-15-6-7-18-17(12-15)20-10-11-21-18/h2-7,12,19-20H,8-11,13H2,1H3.
What are the key properties of 2-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-N-[(4-methylphenyl)methyl]ethanamine?
2-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-N-[(4-methylphenyl)methyl]ethanamine has a molecular weight of 282.39 g/mol, XLogP of 3.13, 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-methylphenyl)methyl]ethanamine is sourced from PubChem (CID 82261464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).