chrysene;N-pentyl-2H-1,2-benzoxazin-3-amine

C31H30N2O — CID 175343992

IUPACchrysene;N-pentyl-2H-1,2-benzoxazin-3-amine
SMILESCCCCCNC1=Cc2ccccc2ON1.c1ccc2c(c1)ccc1c3ccccc3ccc21
InChIInChI=1S/C18H12.C13H18N2O/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;1-2-3-6-9-14-13-10-11-7-4-5-8-12(11)16-15-13/h1-12H;4-5,7-8,10,14-15H,2-3,6,9H2,1H3
InChIKeyZIMMKEJPZQZNPH-UHFFFAOYSA-N
MW446.59 g/mol
LogP7.81
Rot. Bonds5

About chrysene;N-pentyl-2H-1,2-benzoxazin-3-amine

chrysene;N-pentyl-2H-1,2-benzoxazin-3-amine (PubChem CID 175343992) has the molecular formula C31H30N2O and a molecular weight of 446.59 g/mol. Its IUPAC name is chrysene;N-pentyl-2H-1,2-benzoxazin-3-amine.

Molecular Properties

Compound Namechrysene;N-pentyl-2H-1,2-benzoxazin-3-amine
PubChem CID175343992
Molecular FormulaC31H30N2O
Molecular Weight446.59 g/mol
Exact Mass446.24
IUPAC Namechrysene;N-pentyl-2H-1,2-benzoxazin-3-amine
SMILESCCCCCNC1=Cc2ccccc2ON1.c1ccc2c(c1)ccc1c3ccccc3ccc21
InChIInChI=1S/C18H12.C13H18N2O/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;1-2-3-6-9-14-13-10-11-7-4-5-8-12(11)16-15-13/h1-12H;4-5,7-8,10,14-15H,2-3,6,9H2,1H3
InChIKeyZIMMKEJPZQZNPH-UHFFFAOYSA-N
XLogP7.81
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.59
LogP ≤ 57.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

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N-heptylaniline;hydrate
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2-(pentylamino)-3,1-benzoxazin-4-one
CID 72702661
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Frequently Asked Questions

What is the IUPAC name of chrysene;N-pentyl-2H-1,2-benzoxazin-3-amine?
The IUPAC name of chrysene;N-pentyl-2H-1,2-benzoxazin-3-amine (CID 175343992) is chrysene;N-pentyl-2H-1,2-benzoxazin-3-amine.
What is the SMILES notation for chrysene;N-pentyl-2H-1,2-benzoxazin-3-amine?
The canonical SMILES for chrysene;N-pentyl-2H-1,2-benzoxazin-3-amine is CCCCCNC1=Cc2ccccc2ON1.c1ccc2c(c1)ccc1c3ccccc3ccc21.
What is the InChIKey of chrysene;N-pentyl-2H-1,2-benzoxazin-3-amine?
The InChIKey is ZIMMKEJPZQZNPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12.C13H18N2O/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;1-2-3-6-9-14-13-10-11-7-4-5-8-12(11)16-15-13/h1-12H;4-5,7-8,10,14-15H,2-3,6,9H2,1H3.
What are the key properties of chrysene;N-pentyl-2H-1,2-benzoxazin-3-amine?
chrysene;N-pentyl-2H-1,2-benzoxazin-3-amine has a molecular weight of 446.59 g/mol, XLogP of 7.81, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for chrysene;N-pentyl-2H-1,2-benzoxazin-3-amine is sourced from PubChem (CID 175343992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).