3-oxatetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),2(4),5,7,9,12,14-heptaene;propan-1-amine

C18H19NO — CID 23623929

IUPAC3-oxatetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),2(4),5,7,9,12,14-heptaene;propan-1-amine
SMILESCCCN.c1ccc2c(c1)Cc1ccccc1C1=C2O1
InChIInChI=1S/C15H10O.C3H9N/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)15-14(12)16-15;1-2-3-4/h1-8H,9H2;2-4H2,1H3
InChIKeyBVQYTZBQPFWWRG-UHFFFAOYSA-N
MW265.36 g/mol
LogP3.80
Rot. Bonds1

About 3-oxatetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),2(4),5,7,9,12,14-heptaene;propan-1-amine

3-oxatetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),2(4),5,7,9,12,14-heptaene;propan-1-amine (PubChem CID 23623929) has the molecular formula C18H19NO and a molecular weight of 265.36 g/mol. Its IUPAC name is 3-oxatetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),2(4),5,7,9,12,14-heptaene;propan-1-amine.

Molecular Properties

Compound Name3-oxatetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),2(4),5,7,9,12,14-heptaene;propan-1-amine
PubChem CID23623929
Molecular FormulaC18H19NO
Molecular Weight265.36 g/mol
Exact Mass265.15
IUPAC Name3-oxatetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),2(4),5,7,9,12,14-heptaene;propan-1-amine
SMILESCCCN.c1ccc2c(c1)Cc1ccccc1C1=C2O1
InChIInChI=1S/C15H10O.C3H9N/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)15-14(12)16-15;1-2-3-4/h1-8H,9H2;2-4H2,1H3
InChIKeyBVQYTZBQPFWWRG-UHFFFAOYSA-N
XLogP3.80
TPSA38.55 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-oxatetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),2(4),5,7,9,12,14-heptaene;propan-1-amine?
The IUPAC name of 3-oxatetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),2(4),5,7,9,12,14-heptaene;propan-1-amine (CID 23623929) is 3-oxatetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),2(4),5,7,9,12,14-heptaene;propan-1-amine.
What is the SMILES notation for 3-oxatetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),2(4),5,7,9,12,14-heptaene;propan-1-amine?
The canonical SMILES for 3-oxatetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),2(4),5,7,9,12,14-heptaene;propan-1-amine is CCCN.c1ccc2c(c1)Cc1ccccc1C1=C2O1.
What is the InChIKey of 3-oxatetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),2(4),5,7,9,12,14-heptaene;propan-1-amine?
The InChIKey is BVQYTZBQPFWWRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10O.C3H9N/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)15-14(12)16-15;1-2-3-4/h1-8H,9H2;2-4H2,1H3.
What are the key properties of 3-oxatetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),2(4),5,7,9,12,14-heptaene;propan-1-amine?
3-oxatetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),2(4),5,7,9,12,14-heptaene;propan-1-amine has a molecular weight of 265.36 g/mol, XLogP of 3.80, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxatetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),2(4),5,7,9,12,14-heptaene;propan-1-amine is sourced from PubChem (CID 23623929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).