2-(7-pentadecyl-2,4-dihydro-1,3-benzoxazin-3-yl)ethanamine

C25H44N2O — CID 132600806

IUPAC2-(7-pentadecyl-2,4-dihydro-1,3-benzoxazin-3-yl)ethanamine
SMILESCCCCCCCCCCCCCCCc1ccc2c(c1)OCN(CCN)C2
InChIInChI=1S/C25H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-23-16-17-24-21-27(19-18-26)22-28-25(24)20-23/h16-17,20H,2-15,18-19,21-22,26H2,1H3
InChIKeyYXPBPBQKHORRMB-UHFFFAOYSA-N
MW388.64 g/mol
LogP6.43
Rot. Bonds16

About 2-(7-pentadecyl-2,4-dihydro-1,3-benzoxazin-3-yl)ethanamine

2-(7-pentadecyl-2,4-dihydro-1,3-benzoxazin-3-yl)ethanamine (PubChem CID 132600806) has the molecular formula C25H44N2O and a molecular weight of 388.64 g/mol. Its IUPAC name is 2-(7-pentadecyl-2,4-dihydro-1,3-benzoxazin-3-yl)ethanamine.

Molecular Properties

Compound Name2-(7-pentadecyl-2,4-dihydro-1,3-benzoxazin-3-yl)ethanamine
PubChem CID132600806
Molecular FormulaC25H44N2O
Molecular Weight388.64 g/mol
Exact Mass388.35
IUPAC Name2-(7-pentadecyl-2,4-dihydro-1,3-benzoxazin-3-yl)ethanamine
SMILESCCCCCCCCCCCCCCCc1ccc2c(c1)OCN(CCN)C2
InChIInChI=1S/C25H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-23-16-17-24-21-27(19-18-26)22-28-25(24)20-23/h16-17,20H,2-15,18-19,21-22,26H2,1H3
InChIKeyYXPBPBQKHORRMB-UHFFFAOYSA-N
XLogP6.43
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.64
LogP ≤ 56.43
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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Related Compounds

6-pentadecyl-3-phenyl-2,4-dihydro-1,3-benzoxazine
CID 167110484
17-hexyl-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene
CID 12543485
14-octadecyl-2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-triene
CID 102066946
6,23-didodecyl-10,13,16,19-tetraoxa-2,3-diazatricyclo[18.4.0.04,9]tetracosa-1(20),2,4(9),5,7,21,23-heptaene
CID 102445384
7-[4-(4-pentylpiperazin-1-yl)butyl]-4H-1,2-benzoxazin-3-one
CID 67900328
3-tricosyl-9H-fluorene
CID 141426174
3-hexyl-9H-fluorene
CID 141425158
2-hexyl-9H-fluorene
CID 2801684
3-docosyl-9H-fluorene
CID 141425169
2-decyl-9H-fluorene
CID 21095311
6-heptyl-3-methyl-2,3-dihydro-1,4-benzodioxine
CID 59545571
6-(4-propylphenyl)hexan-1-amine
CID 65300510

Frequently Asked Questions

What is the IUPAC name of 2-(7-pentadecyl-2,4-dihydro-1,3-benzoxazin-3-yl)ethanamine?
The IUPAC name of 2-(7-pentadecyl-2,4-dihydro-1,3-benzoxazin-3-yl)ethanamine (CID 132600806) is 2-(7-pentadecyl-2,4-dihydro-1,3-benzoxazin-3-yl)ethanamine.
What is the SMILES notation for 2-(7-pentadecyl-2,4-dihydro-1,3-benzoxazin-3-yl)ethanamine?
The canonical SMILES for 2-(7-pentadecyl-2,4-dihydro-1,3-benzoxazin-3-yl)ethanamine is CCCCCCCCCCCCCCCc1ccc2c(c1)OCN(CCN)C2.
What is the InChIKey of 2-(7-pentadecyl-2,4-dihydro-1,3-benzoxazin-3-yl)ethanamine?
The InChIKey is YXPBPBQKHORRMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-23-16-17-24-21-27(19-18-26)22-28-25(24)20-23/h16-17,20H,2-15,18-19,21-22,26H2,1H3.
What are the key properties of 2-(7-pentadecyl-2,4-dihydro-1,3-benzoxazin-3-yl)ethanamine?
2-(7-pentadecyl-2,4-dihydro-1,3-benzoxazin-3-yl)ethanamine has a molecular weight of 388.64 g/mol, XLogP of 6.43, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-pentadecyl-2,4-dihydro-1,3-benzoxazin-3-yl)ethanamine is sourced from PubChem (CID 132600806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).