CID 19104384

C12H15BN3O — CID 19104384

IUPAC—
SMILESCOc1ccccc1N1CCN([B]C#N)CC1
InChIInChI=1S/C12H15BN3O/c1-17-12-5-3-2-4-11(12)15-6-8-16(9-7-15)13-10-14/h2-5H,6-9H2,1H3
InChIKeyHQCZGCBXRUBOCD-UHFFFAOYSA-N
MW228.08 g/mol
LogP0.92
Rot. Bonds3

About CID 19104384

CID 19104384 (PubChem CID 19104384) has the molecular formula C12H15BN3O and a molecular weight of 228.08 g/mol.

Molecular Properties

Compound NameCID 19104384
PubChem CID19104384
Molecular FormulaC12H15BN3O
Molecular Weight228.08 g/mol
Exact Mass228.13
IUPAC Name—
SMILESCOc1ccccc1N1CCN([B]C#N)CC1
InChIInChI=1S/C12H15BN3O/c1-17-12-5-3-2-4-11(12)15-6-8-16(9-7-15)13-10-14/h2-5H,6-9H2,1H3
InChIKeyHQCZGCBXRUBOCD-UHFFFAOYSA-N
XLogP0.92
TPSA39.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.08
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze CID 19104384 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-ethynyl-4-(2-methoxyphenyl)piperazine
CID 67760707
3-chloro-4-[4-(2-methoxyphenyl)piperazin-1-yl]benzonitrile
CID 671275
4-[4-(2-methoxyphenyl)piperazin-1-yl]butanenitrile
CID 586071
1-(2-methoxyphenyl)-4-nitrosopiperazine
CID 154814146
1-(chloromethyl)-4-(2-methoxyphenyl)piperazine
CID 19434771
16-(2-methoxyphenyl)-1,4,7,10,13-pentaoxa-16-azacyclooctadecane
CID 86134682
2-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidine-4-carbonitrile
CID 163343712
1-(2-methoxyphenyl)piperidin-4-amine
CID 24708477
4-(2-methoxyphenyl)piperazine-1-carbaldehyde;2-methylpropane
CID 176933740
1-(2-methoxyphenyl)-4-pent-4-ynylpiperazine
CID 112548439
[2-[4-(2-methoxyphenyl)piperazine-1-carbonyl]phenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 4116089
1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanimine
CID 59020784

Frequently Asked Questions

What is the IUPAC name of CID 19104384?
The IUPAC name of CID 19104384 (CID 19104384) is not available.
What is the SMILES notation for CID 19104384?
The canonical SMILES for CID 19104384 is COc1ccccc1N1CCN([B]C#N)CC1.
What is the InChIKey of CID 19104384?
The InChIKey is HQCZGCBXRUBOCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BN3O/c1-17-12-5-3-2-4-11(12)15-6-8-16(9-7-15)13-10-14/h2-5H,6-9H2,1H3.
What are the key properties of CID 19104384?
CID 19104384 has a molecular weight of 228.08 g/mol, XLogP of 0.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 19104384 is sourced from PubChem (CID 19104384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).