CID 119078430

C17H18BN — CID 119078430

IUPAC—
SMILES[B]CCCN1c2ccccc2CCc2ccccc21
InChIInChI=1S/C17H18BN/c18-12-5-13-19-16-8-3-1-6-14(16)10-11-15-7-2-4-9-17(15)19/h1-4,6-9H,5,10-13H2
InChIKeyISUKNPQDYZOZDU-UHFFFAOYSA-N
MW247.15 g/mol
LogP3.90
Rot. Bonds3

About CID 119078430

CID 119078430 (PubChem CID 119078430) has the molecular formula C17H18BN and a molecular weight of 247.15 g/mol.

Molecular Properties

Compound NameCID 119078430
PubChem CID119078430
Molecular FormulaC17H18BN
Molecular Weight247.15 g/mol
Exact Mass247.15
IUPAC Name—
SMILES[B]CCCN1c2ccccc2CCc2ccccc21
InChIInChI=1S/C17H18BN/c18-12-5-13-19-16-8-3-1-6-14(16)10-11-15-7-2-4-9-17(15)19/h1-4,6-9H,5,10-13H2
InChIKeyISUKNPQDYZOZDU-UHFFFAOYSA-N
XLogP3.90
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.15
LogP ≤ 53.90
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

3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylpropan-1-amine;hydrate;hydrochloride
CID 90158861
3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylpropan-1-amine;hydron;chloride
CID 657207
11-(5-pyrrolidin-1-ylpentyl)-5,6-dihydrobenzo[b][1]benzazepine
CID 10131774
3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-ethylpropan-1-amine
CID 91474056
O-[2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)ethyl]hydroxylamine;hydrochloride
CID 90481812
3-(2-methyl-5,6-dihydrobenzo[b][1]benzazepin-11-yl)propan-1-ol
CID 23287877
N-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]pyridin-4-amine
CID 50852337
1-(4-hydroxybutyl)-3,4-dihydroquinolin-2-one
CID 43509835
3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1-(methylamino)propan-1-ol
CID 23619736
(E)-but-2-enedioic acid;3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylpropan-1-amine;hydrochloride
CID 67276536
1-(5-aminopentyl)-3,4-dihydroquinolin-2-one
CID 54965763
1-hexyl-3,4-dihydroquinolin-2-one
CID 91805726

Frequently Asked Questions

What is the IUPAC name of CID 119078430?
The IUPAC name of CID 119078430 (CID 119078430) is not available.
What is the SMILES notation for CID 119078430?
The canonical SMILES for CID 119078430 is [B]CCCN1c2ccccc2CCc2ccccc21.
What is the InChIKey of CID 119078430?
The InChIKey is ISUKNPQDYZOZDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BN/c18-12-5-13-19-16-8-3-1-6-14(16)10-11-15-7-2-4-9-17(15)19/h1-4,6-9H,5,10-13H2.
What are the key properties of CID 119078430?
CID 119078430 has a molecular weight of 247.15 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 119078430 is sourced from PubChem (CID 119078430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).