CID 162407125

C16H22BN3O2 — CID 162407125

IUPAC—
SMILESCCOC(=O)C([B-]c1n(C)cc[n+]1C)Cc1ccccc1N
InChIInChI=1S/C16H22BN3O2/c1-4-22-15(21)13(11-12-7-5-6-8-14(12)18)17-16-19(2)9-10-20(16)3/h5-10,13H,4,11,18H2,1-3H3
InChIKeyYRNXXHGSGYJKOX-UHFFFAOYSA-N
MW299.18 g/mol
LogP0.36
Rot. Bonds6

About CID 162407125

CID 162407125 (PubChem CID 162407125) has the molecular formula C16H22BN3O2 and a molecular weight of 299.18 g/mol.

Molecular Properties

Compound NameCID 162407125
PubChem CID162407125
Molecular FormulaC16H22BN3O2
Molecular Weight299.18 g/mol
Exact Mass299.18
IUPAC Name—
SMILESCCOC(=O)C([B-]c1n(C)cc[n+]1C)Cc1ccccc1N
InChIInChI=1S/C16H22BN3O2/c1-4-22-15(21)13(11-12-7-5-6-8-14(12)18)17-16-19(2)9-10-20(16)3/h5-10,13H,4,11,18H2,1-3H3
InChIKeyYRNXXHGSGYJKOX-UHFFFAOYSA-N
XLogP0.36
TPSA61.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.18
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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ethane;2-ethylaniline
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ethyl 2-amino-3-(2-hydroxyphenyl)propanoate
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CID 125424870
ethyl 2-(2-aminophenyl)butanoate
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2-(2-aminophenyl)-N-pentyl-N-propan-2-ylacetamide
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ethyl (2R)-2-(2-ethylphenyl)sulfanylpropanoate
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Frequently Asked Questions

What is the IUPAC name of CID 162407125?
The IUPAC name of CID 162407125 (CID 162407125) is not available.
What is the SMILES notation for CID 162407125?
The canonical SMILES for CID 162407125 is CCOC(=O)C([B-]c1n(C)cc[n+]1C)Cc1ccccc1N.
What is the InChIKey of CID 162407125?
The InChIKey is YRNXXHGSGYJKOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BN3O2/c1-4-22-15(21)13(11-12-7-5-6-8-14(12)18)17-16-19(2)9-10-20(16)3/h5-10,13H,4,11,18H2,1-3H3.
What are the key properties of CID 162407125?
CID 162407125 has a molecular weight of 299.18 g/mol, XLogP of 0.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162407125 is sourced from PubChem (CID 162407125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).