1-(3-bromophenyl)-N-(3,6-dihydro-2H-pyran-5-ylmethyl)cyclobutan-1-amine

C16H20BrNO — CID 75469477

IUPAC1-(3-bromophenyl)-N-(3,6-dihydro-2H-pyran-5-ylmethyl)cyclobutan-1-amine
SMILESBrc1cccc(C2(NCC3=CCCOC3)CCC2)c1
InChIInChI=1S/C16H20BrNO/c17-15-6-1-5-14(10-15)16(7-3-8-16)18-11-13-4-2-9-19-12-13/h1,4-6,10,18H,2-3,7-9,11-12H2
InChIKeyLJPXXMKOKRLNGO-UHFFFAOYSA-N
MW322.25 g/mol
LogP3.76
Rot. Bonds4

About 1-(3-bromophenyl)-N-(3,6-dihydro-2H-pyran-5-ylmethyl)cyclobutan-1-amine

1-(3-bromophenyl)-N-(3,6-dihydro-2H-pyran-5-ylmethyl)cyclobutan-1-amine (PubChem CID 75469477) has the molecular formula C16H20BrNO and a molecular weight of 322.25 g/mol. Its IUPAC name is 1-(3-bromophenyl)-N-(3,6-dihydro-2H-pyran-5-ylmethyl)cyclobutan-1-amine.

Molecular Properties

Compound Name1-(3-bromophenyl)-N-(3,6-dihydro-2H-pyran-5-ylmethyl)cyclobutan-1-amine
PubChem CID75469477
Molecular FormulaC16H20BrNO
Molecular Weight322.25 g/mol
Exact Mass321.07
IUPAC Name1-(3-bromophenyl)-N-(3,6-dihydro-2H-pyran-5-ylmethyl)cyclobutan-1-amine
SMILESBrc1cccc(C2(NCC3=CCCOC3)CCC2)c1
InChIInChI=1S/C16H20BrNO/c17-15-6-1-5-14(10-15)16(7-3-8-16)18-11-13-4-2-9-19-12-13/h1,4-6,10,18H,2-3,7-9,11-12H2
InChIKeyLJPXXMKOKRLNGO-UHFFFAOYSA-N
XLogP3.76
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.25
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-N-(3,6-dihydro-2H-pyran-5-ylmethyl)cyclobutan-1-amine?
The IUPAC name of 1-(3-bromophenyl)-N-(3,6-dihydro-2H-pyran-5-ylmethyl)cyclobutan-1-amine (CID 75469477) is 1-(3-bromophenyl)-N-(3,6-dihydro-2H-pyran-5-ylmethyl)cyclobutan-1-amine.
What is the SMILES notation for 1-(3-bromophenyl)-N-(3,6-dihydro-2H-pyran-5-ylmethyl)cyclobutan-1-amine?
The canonical SMILES for 1-(3-bromophenyl)-N-(3,6-dihydro-2H-pyran-5-ylmethyl)cyclobutan-1-amine is Brc1cccc(C2(NCC3=CCCOC3)CCC2)c1.
What is the InChIKey of 1-(3-bromophenyl)-N-(3,6-dihydro-2H-pyran-5-ylmethyl)cyclobutan-1-amine?
The InChIKey is LJPXXMKOKRLNGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNO/c17-15-6-1-5-14(10-15)16(7-3-8-16)18-11-13-4-2-9-19-12-13/h1,4-6,10,18H,2-3,7-9,11-12H2.
What are the key properties of 1-(3-bromophenyl)-N-(3,6-dihydro-2H-pyran-5-ylmethyl)cyclobutan-1-amine?
1-(3-bromophenyl)-N-(3,6-dihydro-2H-pyran-5-ylmethyl)cyclobutan-1-amine has a molecular weight of 322.25 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-N-(3,6-dihydro-2H-pyran-5-ylmethyl)cyclobutan-1-amine is sourced from PubChem (CID 75469477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).