2,6-dibromo-N-(3-phenylcyclobutyl)aniline

C16H15Br2N — CID 107597016

IUPAC2,6-dibromo-N-(3-phenylcyclobutyl)aniline
SMILESBrc1cccc(Br)c1NC1CC(c2ccccc2)C1
InChIInChI=1S/C16H15Br2N/c17-14-7-4-8-15(18)16(14)19-13-9-12(10-13)11-5-2-1-3-6-11/h1-8,12-13,19H,9-10H2
InChIKeySZAVKSSSERRJQZ-UHFFFAOYSA-N
MW381.11 g/mol
LogP5.57
Rot. Bonds3

About 2,6-dibromo-N-(3-phenylcyclobutyl)aniline

2,6-dibromo-N-(3-phenylcyclobutyl)aniline (PubChem CID 107597016) has the molecular formula C16H15Br2N and a molecular weight of 381.11 g/mol. Its IUPAC name is 2,6-dibromo-N-(3-phenylcyclobutyl)aniline.

Molecular Properties

Compound Name2,6-dibromo-N-(3-phenylcyclobutyl)aniline
PubChem CID107597016
Molecular FormulaC16H15Br2N
Molecular Weight381.11 g/mol
Exact Mass378.96
IUPAC Name2,6-dibromo-N-(3-phenylcyclobutyl)aniline
SMILESBrc1cccc(Br)c1NC1CC(c2ccccc2)C1
InChIInChI=1S/C16H15Br2N/c17-14-7-4-8-15(18)16(14)19-13-9-12(10-13)11-5-2-1-3-6-11/h1-8,12-13,19H,9-10H2
InChIKeySZAVKSSSERRJQZ-UHFFFAOYSA-N
XLogP5.57
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.11
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,6-dibromo-N-(3-phenylcyclobutyl)aniline?
The IUPAC name of 2,6-dibromo-N-(3-phenylcyclobutyl)aniline (CID 107597016) is 2,6-dibromo-N-(3-phenylcyclobutyl)aniline.
What is the SMILES notation for 2,6-dibromo-N-(3-phenylcyclobutyl)aniline?
The canonical SMILES for 2,6-dibromo-N-(3-phenylcyclobutyl)aniline is Brc1cccc(Br)c1NC1CC(c2ccccc2)C1.
What is the InChIKey of 2,6-dibromo-N-(3-phenylcyclobutyl)aniline?
The InChIKey is SZAVKSSSERRJQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Br2N/c17-14-7-4-8-15(18)16(14)19-13-9-12(10-13)11-5-2-1-3-6-11/h1-8,12-13,19H,9-10H2.
What are the key properties of 2,6-dibromo-N-(3-phenylcyclobutyl)aniline?
2,6-dibromo-N-(3-phenylcyclobutyl)aniline has a molecular weight of 381.11 g/mol, XLogP of 5.57, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dibromo-N-(3-phenylcyclobutyl)aniline is sourced from PubChem (CID 107597016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).