CID 164850438

C15H21BN — CID 164850438

IUPAC—
SMILESCc1ccc(C#C[B]N(C(C)C)C(C)C)cc1
InChIInChI=1S/C15H21BN/c1-12(2)17(13(3)4)16-11-10-15-8-6-14(5)7-9-15/h6-9,12-13H,1-5H3
InChIKeyXYEREFXJPHWPHT-UHFFFAOYSA-N
MW226.15 g/mol
LogP3.04
Rot. Bonds3

About CID 164850438

CID 164850438 (PubChem CID 164850438) has the molecular formula C15H21BN and a molecular weight of 226.15 g/mol.

Molecular Properties

Compound NameCID 164850438
PubChem CID164850438
Molecular FormulaC15H21BN
Molecular Weight226.15 g/mol
Exact Mass226.18
IUPAC Name—
SMILESCc1ccc(C#C[B]N(C(C)C)C(C)C)cc1
InChIInChI=1S/C15H21BN/c1-12(2)17(13(3)4)16-11-10-15-8-6-14(5)7-9-15/h6-9,12-13H,1-5H3
InChIKeyXYEREFXJPHWPHT-UHFFFAOYSA-N
XLogP3.04
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.15
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze CID 164850438 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-methyl-4-(3-methylbut-1-ynyl)benzene
CID 12861406
1-methyl-4-[6-(4-methylphenyl)hexa-1,3,5-triynyl]benzene
CID 58986470
2-(4-methylphenyl)ethyneselenolate
CID 12921639
1-methyl-4-[2-[2-(4-methylphenyl)ethynylsulfanyl]ethynyl]benzene
CID 71614566
ethane;1-methyl-4-prop-1-ynylbenzene
CID 91181270
methane;1-methyl-4-prop-1-ynylbenzene
CID 143373241
trimethyl-[2-[4-[2-(4-methylphenyl)ethynyl]phenyl]ethynyl]silane
CID 66777028
5-[2-(4-methylphenyl)ethynyl]pyrimidine
CID 44593410
ethane;1-methyl-4-(2-phenylethynyl)benzene
CID 91544809
1,3-dimethyl-5-[2-(4-methylphenyl)ethynyl]benzene
CID 15317762
(4-methylphenyl)-[4-[2-[4-(4-propan-2-ylbenzoyl)phenyl]ethynyl]phenyl]methanone
CID 91278479
tert-butyl (2R)-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 67588363

Frequently Asked Questions

What is the IUPAC name of CID 164850438?
The IUPAC name of CID 164850438 (CID 164850438) is not available.
What is the SMILES notation for CID 164850438?
The canonical SMILES for CID 164850438 is Cc1ccc(C#C[B]N(C(C)C)C(C)C)cc1.
What is the InChIKey of CID 164850438?
The InChIKey is XYEREFXJPHWPHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BN/c1-12(2)17(13(3)4)16-11-10-15-8-6-14(5)7-9-15/h6-9,12-13H,1-5H3.
What are the key properties of CID 164850438?
CID 164850438 has a molecular weight of 226.15 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164850438 is sourced from PubChem (CID 164850438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).