CID 161043845

C15H20B3N2O — CID 161043845

IUPAC—
SMILESCn1ccc2ccc(OCCN3CCCC3)cc21.[B][B][B]
InChIInChI=1S/C15H20N2O.B3/c1-16-9-6-13-4-5-14(12-15(13)16)18-11-10-17-7-2-3-8-17;1-3-2/h4-6,9,12H,2-3,7-8,10-11H2,1H3;
InChIKeyVYLWEXXZWHFFGK-UHFFFAOYSA-N
MW276.77 g/mol
LogP1.51
Rot. Bonds4

About CID 161043845

CID 161043845 (PubChem CID 161043845) has the molecular formula C15H20B3N2O and a molecular weight of 276.77 g/mol.

Molecular Properties

Compound NameCID 161043845
PubChem CID161043845
Molecular FormulaC15H20B3N2O
Molecular Weight276.77 g/mol
Exact Mass277.19
IUPAC Name—
SMILESCn1ccc2ccc(OCCN3CCCC3)cc21.[B][B][B]
InChIInChI=1S/C15H20N2O.B3/c1-16-9-6-13-4-5-14(12-15(13)16)18-11-10-17-7-2-3-8-17;1-3-2/h4-6,9,12H,2-3,7-8,10-11H2,1H3;
InChIKeyVYLWEXXZWHFFGK-UHFFFAOYSA-N
XLogP1.51
TPSA17.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.77
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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1-[2-(4-methoxyphenoxy)ethyl]azepane
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1-[2-(2-naphthalen-2-yloxyethoxy)ethyl]pyrrolidine
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CID 116625548
1-[2-(4-propoxyphenoxy)ethyl]piperidine;hydrochloride
CID 3030633
(1S)-1-[2-fluoro-4-(2-piperidin-1-ylethoxy)phenyl]ethanamine
CID 107719023
1-[(3-methoxyphenyl)methyl]-5-(2-piperidin-1-ylethoxy)indole
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1-[2-(4-ethylphenoxy)ethyl]piperidine
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methyl 1-(2-naphthalen-2-yloxyethyl)piperidine-4-carboxylate
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Frequently Asked Questions

What is the IUPAC name of CID 161043845?
The IUPAC name of CID 161043845 (CID 161043845) is not available.
What is the SMILES notation for CID 161043845?
The canonical SMILES for CID 161043845 is Cn1ccc2ccc(OCCN3CCCC3)cc21.[B][B][B].
What is the InChIKey of CID 161043845?
The InChIKey is VYLWEXXZWHFFGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O.B3/c1-16-9-6-13-4-5-14(12-15(13)16)18-11-10-17-7-2-3-8-17;1-3-2/h4-6,9,12H,2-3,7-8,10-11H2,1H3;.
What are the key properties of CID 161043845?
CID 161043845 has a molecular weight of 276.77 g/mol, XLogP of 1.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161043845 is sourced from PubChem (CID 161043845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).