CID 155684922

C20H31BNO — CID 155684922

IUPAC—
SMILESCC(=O)[B][C@@H](c1cccc(C#N)c1)C(C)C.CCC(C)C(C)C
InChIInChI=1S/C13H15BNO.C7H16/c1-9(2)13(14-10(3)16)12-6-4-5-11(7-12)8-15;1-5-7(4)6(2)3/h4-7,9,13H,1-3H3;6-7H,5H2,1-4H3/t13-;/m1./s1
InChIKeyUXJTXZOUQPAFEO-BTQNPOSSSA-N
MW312.29 g/mol
LogP5.19
Rot. Bonds6

About CID 155684922

CID 155684922 (PubChem CID 155684922) has the molecular formula C20H31BNO and a molecular weight of 312.29 g/mol.

Molecular Properties

Compound NameCID 155684922
PubChem CID155684922
Molecular FormulaC20H31BNO
Molecular Weight312.29 g/mol
Exact Mass312.25
IUPAC Name—
SMILESCC(=O)[B][C@@H](c1cccc(C#N)c1)C(C)C.CCC(C)C(C)C
InChIInChI=1S/C13H15BNO.C7H16/c1-9(2)13(14-10(3)16)12-6-4-5-11(7-12)8-15;1-5-7(4)6(2)3/h4-7,9,13H,1-3H3;6-7H,5H2,1-4H3/t13-;/m1./s1
InChIKeyUXJTXZOUQPAFEO-BTQNPOSSSA-N
XLogP5.19
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.29
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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butan-2-yl 2-[(3-cyanophenyl)-hydroxymethyl]prop-2-enoate
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3-[1-(3-methylpentan-2-ylamino)ethyl]benzonitrile
CID 54950155
ethyl 2-amino-3-(3-cyanophenyl)-3-hydroxypropanoate
CID 66206752
1-(3-cyanophenyl)propyl (2S)-2-(methylamino)propanoate
CID 142791612
(3-cyanophenyl)methyl 2-phenylpropanoate
CID 175581307
2-(3-cyanophenyl)pentanoic acid
CID 83042428
3-[2-(ethylamino)-1-hydroxypropyl]benzonitrile
CID 115481101
[2-(3-cyanoanilino)-2-oxoethyl] (2S,3R)-3-methyl-2-phenylpentanoate
CID 7772994
methyl 2-bromo-3-(3-cyanophenyl)-3-hydroxypropanoate
CID 139886311
N-[4-(3-cyanophenyl)-3,4-dihydroxybutyl]acetamide
CID 171882773
3-[(1S)-1-amino-3-methylbutyl]benzonitrile
CID 130884549

Frequently Asked Questions

What is the IUPAC name of CID 155684922?
The IUPAC name of CID 155684922 (CID 155684922) is not available.
What is the SMILES notation for CID 155684922?
The canonical SMILES for CID 155684922 is CC(=O)[B][C@@H](c1cccc(C#N)c1)C(C)C.CCC(C)C(C)C.
What is the InChIKey of CID 155684922?
The InChIKey is UXJTXZOUQPAFEO-BTQNPOSSSA-N. The full InChI is InChI=1S/C13H15BNO.C7H16/c1-9(2)13(14-10(3)16)12-6-4-5-11(7-12)8-15;1-5-7(4)6(2)3/h4-7,9,13H,1-3H3;6-7H,5H2,1-4H3/t13-;/m1./s1.
What are the key properties of CID 155684922?
CID 155684922 has a molecular weight of 312.29 g/mol, XLogP of 5.19, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 155684922 is sourced from PubChem (CID 155684922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).