CID 162405117

C13H16BN — CID 162405117

IUPAC—
SMILES[B]/C=C(/Cc1ccccc1)CN1CCC1
InChIInChI=1S/C13H16BN/c14-10-13(11-15-7-4-8-15)9-12-5-2-1-3-6-12/h1-3,5-6,10H,4,7-9,11H2/b13-10-
InChIKeyLCJBBKZZRZAEHR-RAXLEYEMSA-N
MW197.09 g/mol
LogP1.99
Rot. Bonds4

About CID 162405117

CID 162405117 (PubChem CID 162405117) has the molecular formula C13H16BN and a molecular weight of 197.09 g/mol.

Molecular Properties

Compound NameCID 162405117
PubChem CID162405117
Molecular FormulaC13H16BN
Molecular Weight197.09 g/mol
Exact Mass197.14
IUPAC Name—
SMILES[B]/C=C(/Cc1ccccc1)CN1CCC1
InChIInChI=1S/C13H16BN/c14-10-13(11-15-7-4-8-15)9-12-5-2-1-3-6-12/h1-3,5-6,10H,4,7-9,11H2/b13-10-
InChIKeyLCJBBKZZRZAEHR-RAXLEYEMSA-N
XLogP1.99
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.09
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(azepan-1-yl)-3-phenylpropan-2-one
CID 43794492
1-(2-benzylprop-2-enyl)piperidine
CID 53360886
2-[4-(2-phenylacetyl)-1,4-diazepan-1-yl]acetic acid
CID 62825320
trimethyl-[(Z)-4-phenyl-2-(piperidin-1-ylmethyl)but-1-enyl]silane
CID 102083950
1-benzylazepane
CID 10954328
benzyl 2-(azetidin-1-yl)acetate
CID 140980014
benzyl 2-[4-(2-oxo-2-phenylmethoxyethyl)-1,4-diazepan-1-yl]acetate
CID 101385594
1-(azetidin-1-yl)-2-phenylethanone
CID 18670940
1-benzylpyrrolidine;propane
CID 143692089
3,7,11-tribenzyl-3,7,11-triazabicyclo[11.2.2]heptadeca-1(15),13,16-triene
CID 101181237
N,2-diphenyl-N-(2-piperidin-1-ylethyl)acetamide
CID 23882390
1-(4-methylazepan-1-yl)-3-phenylpropan-2-one
CID 63623746

Frequently Asked Questions

What is the IUPAC name of CID 162405117?
The IUPAC name of CID 162405117 (CID 162405117) is not available.
What is the SMILES notation for CID 162405117?
The canonical SMILES for CID 162405117 is [B]/C=C(/Cc1ccccc1)CN1CCC1.
What is the InChIKey of CID 162405117?
The InChIKey is LCJBBKZZRZAEHR-RAXLEYEMSA-N. The full InChI is InChI=1S/C13H16BN/c14-10-13(11-15-7-4-8-15)9-12-5-2-1-3-6-12/h1-3,5-6,10H,4,7-9,11H2/b13-10-.
What are the key properties of CID 162405117?
CID 162405117 has a molecular weight of 197.09 g/mol, XLogP of 1.99, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162405117 is sourced from PubChem (CID 162405117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).