1-[2-(3H-2,1-benzoxaborol-1-yl)phenyl]-N,N-dimethylmethanamine

C16H18BNO — CID 59855542

IUPAC1-[2-(3H-2,1-benzoxaborol-1-yl)phenyl]-N,N-dimethylmethanamine
SMILESCN(C)Cc1ccccc1B1OCc2ccccc21
InChIInChI=1S/C16H18BNO/c1-18(2)11-13-7-3-5-9-15(13)17-16-10-6-4-8-14(16)12-19-17/h3-10H,11-12H2,1-2H3
InChIKeyIHUIFUYFNXHXKM-UHFFFAOYSA-N
MW251.14 g/mol
LogP1.38
Rot. Bonds3

About 1-[2-(3H-2,1-benzoxaborol-1-yl)phenyl]-N,N-dimethylmethanamine

1-[2-(3H-2,1-benzoxaborol-1-yl)phenyl]-N,N-dimethylmethanamine (PubChem CID 59855542) has the molecular formula C16H18BNO and a molecular weight of 251.14 g/mol. Its IUPAC name is 1-[2-(3H-2,1-benzoxaborol-1-yl)phenyl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[2-(3H-2,1-benzoxaborol-1-yl)phenyl]-N,N-dimethylmethanamine
PubChem CID59855542
Molecular FormulaC16H18BNO
Molecular Weight251.14 g/mol
Exact Mass251.15
IUPAC Name1-[2-(3H-2,1-benzoxaborol-1-yl)phenyl]-N,N-dimethylmethanamine
SMILESCN(C)Cc1ccccc1B1OCc2ccccc21
InChIInChI=1S/C16H18BNO/c1-18(2)11-13-7-3-5-9-15(13)17-16-10-6-4-8-14(16)12-19-17/h3-10H,11-12H2,1-2H3
InChIKeyIHUIFUYFNXHXKM-UHFFFAOYSA-N
XLogP1.38
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.14
LogP ≤ 51.38
H-Bond Donors ≤ 50
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 1-[2-(3H-2,1-benzoxaborol-1-yl)phenyl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[2-(3H-2,1-benzoxaborol-1-yl)phenyl]-N,N-dimethylmethanamine (CID 59855542) is 1-[2-(3H-2,1-benzoxaborol-1-yl)phenyl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[2-(3H-2,1-benzoxaborol-1-yl)phenyl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[2-(3H-2,1-benzoxaborol-1-yl)phenyl]-N,N-dimethylmethanamine is CN(C)Cc1ccccc1B1OCc2ccccc21.
What is the InChIKey of 1-[2-(3H-2,1-benzoxaborol-1-yl)phenyl]-N,N-dimethylmethanamine?
The InChIKey is IHUIFUYFNXHXKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BNO/c1-18(2)11-13-7-3-5-9-15(13)17-16-10-6-4-8-14(16)12-19-17/h3-10H,11-12H2,1-2H3.
What are the key properties of 1-[2-(3H-2,1-benzoxaborol-1-yl)phenyl]-N,N-dimethylmethanamine?
1-[2-(3H-2,1-benzoxaborol-1-yl)phenyl]-N,N-dimethylmethanamine has a molecular weight of 251.14 g/mol, XLogP of 1.38, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3H-2,1-benzoxaborol-1-yl)phenyl]-N,N-dimethylmethanamine is sourced from PubChem (CID 59855542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).