CID 156836279

C13H17BN2O — CID 156836279

IUPAC—
SMILES[B]C(C)(O)N(C)CCc1c[nH]c2ccccc12
InChIInChI=1S/C13H17BN2O/c1-13(14,17)16(2)8-7-10-9-15-12-6-4-3-5-11(10)12/h3-6,9,15,17H,7-8H2,1-2H3
InChIKeyXSXUAMWBMOEEID-UHFFFAOYSA-N
MW228.10 g/mol
LogP1.48
Rot. Bonds4

About CID 156836279

CID 156836279 (PubChem CID 156836279) has the molecular formula C13H17BN2O and a molecular weight of 228.10 g/mol.

Molecular Properties

Compound NameCID 156836279
PubChem CID156836279
Molecular FormulaC13H17BN2O
Molecular Weight228.10 g/mol
Exact Mass228.14
IUPAC Name—
SMILES[B]C(C)(O)N(C)CCc1c[nH]c2ccccc12
InChIInChI=1S/C13H17BN2O/c1-13(14,17)16(2)8-7-10-9-15-12-6-4-3-5-11(10)12/h3-6,9,15,17H,7-8H2,1-2H3
InChIKeyXSXUAMWBMOEEID-UHFFFAOYSA-N
XLogP1.48
TPSA39.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.10
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze CID 156836279 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

3-[2-(1H-indol-3-yl)ethyl-methylamino]-3-methylbutan-1-ol
CID 115134328
CID 156836272
CID 156836272
[2-(1H-indol-3-yl)ethyl-methylamino]methanol
CID 115229481
CID 176716293
CID 176716293
2-(1H-indol-3-yl)-N,N-dimethylethanamine;2,2,4,4-tetramethylcyclobutane-1,3-diol
CID 175320113
N-(chloromethyl)-2-(1H-indol-3-yl)-N-methylethanamine
CID 115263517
N-amino-N-[2-(1H-indol-3-yl)ethyl]hydroxylamine
CID 174771229
2-(1H-indol-3-yl)ethyl-methylcyanamide
CID 117029366
1-(dimethylamino)-2-(1H-indol-3-yl)ethane-1,1-diol
CID 172578399
2-(1H-indol-3-yl)-N,N-dimethoxyethanamine
CID 87617375
2-chloro-N-[2-(1H-indol-3-yl)ethyl]-N-methylacetamide
CID 82087538
[2-(1H-indol-3-yl)ethyl-(2-methylpropyl)amino]methanol
CID 71261395

Frequently Asked Questions

What is the IUPAC name of CID 156836279?
The IUPAC name of CID 156836279 (CID 156836279) is not available.
What is the SMILES notation for CID 156836279?
The canonical SMILES for CID 156836279 is [B]C(C)(O)N(C)CCc1c[nH]c2ccccc12.
What is the InChIKey of CID 156836279?
The InChIKey is XSXUAMWBMOEEID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BN2O/c1-13(14,17)16(2)8-7-10-9-15-12-6-4-3-5-11(10)12/h3-6,9,15,17H,7-8H2,1-2H3.
What are the key properties of CID 156836279?
CID 156836279 has a molecular weight of 228.10 g/mol, XLogP of 1.48, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156836279 is sourced from PubChem (CID 156836279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).