2-bis(4-methylphenyl)boranyloxyethanamine

C16H20BNO — CID 12987053

IUPAC2-bis(4-methylphenyl)boranyloxyethanamine
SMILESCc1ccc(B(OCCN)c2ccc(C)cc2)cc1
InChIInChI=1S/C16H20BNO/c1-13-3-7-15(8-4-13)17(19-12-11-18)16-9-5-14(2)6-10-16/h3-10H,11-12,18H2,1-2H3
InChIKeyJIJFDFCRGAARKY-UHFFFAOYSA-N
MW253.15 g/mol
LogP1.38
Rot. Bonds5

About 2-bis(4-methylphenyl)boranyloxyethanamine

2-bis(4-methylphenyl)boranyloxyethanamine (PubChem CID 12987053) has the molecular formula C16H20BNO and a molecular weight of 253.15 g/mol. Its IUPAC name is 2-bis(4-methylphenyl)boranyloxyethanamine.

Molecular Properties

Compound Name2-bis(4-methylphenyl)boranyloxyethanamine
PubChem CID12987053
Molecular FormulaC16H20BNO
Molecular Weight253.15 g/mol
Exact Mass253.16
IUPAC Name2-bis(4-methylphenyl)boranyloxyethanamine
SMILESCc1ccc(B(OCCN)c2ccc(C)cc2)cc1
InChIInChI=1S/C16H20BNO/c1-13-3-7-15(8-4-13)17(19-12-11-18)16-9-5-14(2)6-10-16/h3-10H,11-12,18H2,1-2H3
InChIKeyJIJFDFCRGAARKY-UHFFFAOYSA-N
XLogP1.38
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.15
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bis(4-methylphenyl)boranyloxyethanamine?
The IUPAC name of 2-bis(4-methylphenyl)boranyloxyethanamine (CID 12987053) is 2-bis(4-methylphenyl)boranyloxyethanamine.
What is the SMILES notation for 2-bis(4-methylphenyl)boranyloxyethanamine?
The canonical SMILES for 2-bis(4-methylphenyl)boranyloxyethanamine is Cc1ccc(B(OCCN)c2ccc(C)cc2)cc1.
What is the InChIKey of 2-bis(4-methylphenyl)boranyloxyethanamine?
The InChIKey is JIJFDFCRGAARKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BNO/c1-13-3-7-15(8-4-13)17(19-12-11-18)16-9-5-14(2)6-10-16/h3-10H,11-12,18H2,1-2H3.
What are the key properties of 2-bis(4-methylphenyl)boranyloxyethanamine?
2-bis(4-methylphenyl)boranyloxyethanamine has a molecular weight of 253.15 g/mol, XLogP of 1.38, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bis(4-methylphenyl)boranyloxyethanamine is sourced from PubChem (CID 12987053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).