CID 136742147

C14H16BN2 — CID 136742147

IUPAC—
SMILESCc1ccc(N[B]Nc2ccc(C)cc2)cc1
InChIInChI=1S/C14H16BN2/c1-11-3-7-13(8-4-11)16-15-17-14-9-5-12(2)6-10-14/h3-10,16-17H,1-2H3
InChIKeySCCUVPFEBMIXSY-UHFFFAOYSA-N
MW223.11 g/mol
LogP3.36
Rot. Bonds4

About CID 136742147

CID 136742147 (PubChem CID 136742147) has the molecular formula C14H16BN2 and a molecular weight of 223.11 g/mol.

Molecular Properties

Compound NameCID 136742147
PubChem CID136742147
Molecular FormulaC14H16BN2
Molecular Weight223.11 g/mol
Exact Mass223.14
IUPAC Name—
SMILESCc1ccc(N[B]Nc2ccc(C)cc2)cc1
InChIInChI=1S/C14H16BN2/c1-11-3-7-13(8-4-11)16-15-17-14-9-5-12(2)6-10-14/h3-10,16-17H,1-2H3
InChIKeySCCUVPFEBMIXSY-UHFFFAOYSA-N
XLogP3.36
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.11
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze CID 136742147 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

N,4-dimethylaniline;methane
CID 159702289
N,4-dimethylaniline;ethane
CID 90758225
N-methylmethanamine;1,4-xylene
CID 66760370
chloromethane;N-chloro-4-methylaniline
CID 174858040
N-bromo-4-methylaniline;hydrochloride
CID 175327592
platinum;1,4-xylene
CID 173034643
cobalt;bis(1,4-xylene)
CID 67859603
methane;pentakis(1,4-xylene)
CID 160760083
1-fluoro-2-(4-methylphenyl)hydrazine
CID 22456014
dimethyl-(4-methylanilino)sulfanium
CID 100939930
N-fluoro-4-(4-methylphenyl)aniline
CID 156821673
1-N,1-N'-bis(4-methylphenyl)ethane-1,1-diamine
CID 87484866

Frequently Asked Questions

What is the IUPAC name of CID 136742147?
The IUPAC name of CID 136742147 (CID 136742147) is not available.
What is the SMILES notation for CID 136742147?
The canonical SMILES for CID 136742147 is Cc1ccc(N[B]Nc2ccc(C)cc2)cc1.
What is the InChIKey of CID 136742147?
The InChIKey is SCCUVPFEBMIXSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BN2/c1-11-3-7-13(8-4-11)16-15-17-14-9-5-12(2)6-10-14/h3-10,16-17H,1-2H3.
What are the key properties of CID 136742147?
CID 136742147 has a molecular weight of 223.11 g/mol, XLogP of 3.36, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 136742147 is sourced from PubChem (CID 136742147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).