4-(6-phenyl-2,4-dihydro-1,3-benzoxazin-3-yl)butan-1-amine

C18H22N2O — CID 139929910

IUPAC4-(6-phenyl-2,4-dihydro-1,3-benzoxazin-3-yl)butan-1-amine
SMILESNCCCCN1COc2ccc(-c3ccccc3)cc2C1
InChIInChI=1S/C18H22N2O/c19-10-4-5-11-20-13-17-12-16(8-9-18(17)21-14-20)15-6-2-1-3-7-15/h1-3,6-9,12H,4-5,10-11,13-14,19H2
InChIKeyNCBWGGNUARFALQ-UHFFFAOYSA-N
MW282.39 g/mol
LogP3.24
Rot. Bonds5

About 4-(6-phenyl-2,4-dihydro-1,3-benzoxazin-3-yl)butan-1-amine

4-(6-phenyl-2,4-dihydro-1,3-benzoxazin-3-yl)butan-1-amine (PubChem CID 139929910) has the molecular formula C18H22N2O and a molecular weight of 282.39 g/mol. Its IUPAC name is 4-(6-phenyl-2,4-dihydro-1,3-benzoxazin-3-yl)butan-1-amine.

Molecular Properties

Compound Name4-(6-phenyl-2,4-dihydro-1,3-benzoxazin-3-yl)butan-1-amine
PubChem CID139929910
Molecular FormulaC18H22N2O
Molecular Weight282.39 g/mol
Exact Mass282.17
IUPAC Name4-(6-phenyl-2,4-dihydro-1,3-benzoxazin-3-yl)butan-1-amine
SMILESNCCCCN1COc2ccc(-c3ccccc3)cc2C1
InChIInChI=1S/C18H22N2O/c19-10-4-5-11-20-13-17-12-16(8-9-18(17)21-14-20)15-6-2-1-3-7-15/h1-3,6-9,12H,4-5,10-11,13-14,19H2
InChIKeyNCBWGGNUARFALQ-UHFFFAOYSA-N
XLogP3.24
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(6-phenyl-2,4-dihydro-1,3-benzoxazin-3-yl)butan-1-amine?
The IUPAC name of 4-(6-phenyl-2,4-dihydro-1,3-benzoxazin-3-yl)butan-1-amine (CID 139929910) is 4-(6-phenyl-2,4-dihydro-1,3-benzoxazin-3-yl)butan-1-amine.
What is the SMILES notation for 4-(6-phenyl-2,4-dihydro-1,3-benzoxazin-3-yl)butan-1-amine?
The canonical SMILES for 4-(6-phenyl-2,4-dihydro-1,3-benzoxazin-3-yl)butan-1-amine is NCCCCN1COc2ccc(-c3ccccc3)cc2C1.
What is the InChIKey of 4-(6-phenyl-2,4-dihydro-1,3-benzoxazin-3-yl)butan-1-amine?
The InChIKey is NCBWGGNUARFALQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O/c19-10-4-5-11-20-13-17-12-16(8-9-18(17)21-14-20)15-6-2-1-3-7-15/h1-3,6-9,12H,4-5,10-11,13-14,19H2.
What are the key properties of 4-(6-phenyl-2,4-dihydro-1,3-benzoxazin-3-yl)butan-1-amine?
4-(6-phenyl-2,4-dihydro-1,3-benzoxazin-3-yl)butan-1-amine has a molecular weight of 282.39 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-phenyl-2,4-dihydro-1,3-benzoxazin-3-yl)butan-1-amine is sourced from PubChem (CID 139929910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).