5-[(2E)-10-methyl-5,6-dihydro-4H-1-benzoxocin-2-yl]pentan-1-amine

C17H25NO — CID 162755890

IUPAC5-[(2E)-10-methyl-5,6-dihydro-4H-1-benzoxocin-2-yl]pentan-1-amine
SMILESCc1cccc2c1O/C(CCCCCN)=C\CCC2
InChIInChI=1S/C17H25NO/c1-14-8-7-10-15-9-4-5-12-16(19-17(14)15)11-3-2-6-13-18/h7-8,10,12H,2-6,9,11,13,18H2,1H3/b16-12-
InChIKeyJKSKWEOAPJGMHU-VBKFSLOCSA-N
MW259.39 g/mol
LogP4.11
Rot. Bonds5

About 5-[(2E)-10-methyl-5,6-dihydro-4H-1-benzoxocin-2-yl]pentan-1-amine

5-[(2E)-10-methyl-5,6-dihydro-4H-1-benzoxocin-2-yl]pentan-1-amine (PubChem CID 162755890) has the molecular formula C17H25NO and a molecular weight of 259.39 g/mol. Its IUPAC name is 5-[(2E)-10-methyl-5,6-dihydro-4H-1-benzoxocin-2-yl]pentan-1-amine.

Molecular Properties

Compound Name5-[(2E)-10-methyl-5,6-dihydro-4H-1-benzoxocin-2-yl]pentan-1-amine
PubChem CID162755890
Molecular FormulaC17H25NO
Molecular Weight259.39 g/mol
Exact Mass259.19
IUPAC Name5-[(2E)-10-methyl-5,6-dihydro-4H-1-benzoxocin-2-yl]pentan-1-amine
SMILESCc1cccc2c1O/C(CCCCCN)=C\CCC2
InChIInChI=1S/C17H25NO/c1-14-8-7-10-15-9-4-5-12-16(19-17(14)15)11-3-2-6-13-18/h7-8,10,12H,2-6,9,11,13,18H2,1H3/b16-12-
InChIKeyJKSKWEOAPJGMHU-VBKFSLOCSA-N
XLogP4.11
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.39
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 5-[(2E)-10-methyl-5,6-dihydro-4H-1-benzoxocin-2-yl]pentan-1-amine?
The IUPAC name of 5-[(2E)-10-methyl-5,6-dihydro-4H-1-benzoxocin-2-yl]pentan-1-amine (CID 162755890) is 5-[(2E)-10-methyl-5,6-dihydro-4H-1-benzoxocin-2-yl]pentan-1-amine.
What is the SMILES notation for 5-[(2E)-10-methyl-5,6-dihydro-4H-1-benzoxocin-2-yl]pentan-1-amine?
The canonical SMILES for 5-[(2E)-10-methyl-5,6-dihydro-4H-1-benzoxocin-2-yl]pentan-1-amine is Cc1cccc2c1O/C(CCCCCN)=C\CCC2.
What is the InChIKey of 5-[(2E)-10-methyl-5,6-dihydro-4H-1-benzoxocin-2-yl]pentan-1-amine?
The InChIKey is JKSKWEOAPJGMHU-VBKFSLOCSA-N. The full InChI is InChI=1S/C17H25NO/c1-14-8-7-10-15-9-4-5-12-16(19-17(14)15)11-3-2-6-13-18/h7-8,10,12H,2-6,9,11,13,18H2,1H3/b16-12-.
What are the key properties of 5-[(2E)-10-methyl-5,6-dihydro-4H-1-benzoxocin-2-yl]pentan-1-amine?
5-[(2E)-10-methyl-5,6-dihydro-4H-1-benzoxocin-2-yl]pentan-1-amine has a molecular weight of 259.39 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2E)-10-methyl-5,6-dihydro-4H-1-benzoxocin-2-yl]pentan-1-amine is sourced from PubChem (CID 162755890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).