N-benzyl-3-(2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-amine

C18H22N2O — CID 59700590

IUPACN-benzyl-3-(2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-amine
SMILESc1ccc(CNCCCN2CCOc3ccccc32)cc1
InChIInChI=1S/C18H22N2O/c1-2-7-16(8-3-1)15-19-11-6-12-20-13-14-21-18-10-5-4-9-17(18)20/h1-5,7-10,19H,6,11-15H2
InChIKeyMSWQRLUGXFBENU-UHFFFAOYSA-N
MW282.39 g/mol
LogP3.07
Rot. Bonds6

About N-benzyl-3-(2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-amine

N-benzyl-3-(2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-amine (PubChem CID 59700590) has the molecular formula C18H22N2O and a molecular weight of 282.39 g/mol. Its IUPAC name is N-benzyl-3-(2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-amine.

Molecular Properties

Compound NameN-benzyl-3-(2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-amine
PubChem CID59700590
Molecular FormulaC18H22N2O
Molecular Weight282.39 g/mol
Exact Mass282.17
IUPAC NameN-benzyl-3-(2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-amine
SMILESc1ccc(CNCCCN2CCOc3ccccc32)cc1
InChIInChI=1S/C18H22N2O/c1-2-7-16(8-3-1)15-19-11-6-12-20-13-14-21-18-10-5-4-9-17(18)20/h1-5,7-10,19H,6,11-15H2
InChIKeyMSWQRLUGXFBENU-UHFFFAOYSA-N
XLogP3.07
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 53.07
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 N-benzyl-3-(2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-amine?
The IUPAC name of N-benzyl-3-(2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-amine (CID 59700590) is N-benzyl-3-(2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-amine.
What is the SMILES notation for N-benzyl-3-(2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-amine?
The canonical SMILES for N-benzyl-3-(2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-amine is c1ccc(CNCCCN2CCOc3ccccc32)cc1.
What is the InChIKey of N-benzyl-3-(2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-amine?
The InChIKey is MSWQRLUGXFBENU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O/c1-2-7-16(8-3-1)15-19-11-6-12-20-13-14-21-18-10-5-4-9-17(18)20/h1-5,7-10,19H,6,11-15H2.
What are the key properties of N-benzyl-3-(2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-amine?
N-benzyl-3-(2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-amine has a molecular weight of 282.39 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-(2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-amine is sourced from PubChem (CID 59700590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).