CID 89271155

C14H22BN3 — CID 89271155

IUPAC—
SMILES[B]N1CCC(Nc2ccccc2N(C)CC)CC1
InChIInChI=1S/C14H22BN3/c1-3-17(2)14-7-5-4-6-13(14)16-12-8-10-18(15)11-9-12/h4-7,12,16H,3,8-11H2,1-2H3
InChIKeyUJNKTMKZOITBHP-UHFFFAOYSA-N
MW243.16 g/mol
LogP2.10
Rot. Bonds4

About CID 89271155

CID 89271155 (PubChem CID 89271155) has the molecular formula C14H22BN3 and a molecular weight of 243.16 g/mol.

Molecular Properties

Compound NameCID 89271155
PubChem CID89271155
Molecular FormulaC14H22BN3
Molecular Weight243.16 g/mol
Exact Mass243.19
IUPAC Name—
SMILES[B]N1CCC(Nc2ccccc2N(C)CC)CC1
InChIInChI=1S/C14H22BN3/c1-3-17(2)14-7-5-4-6-13(14)16-12-8-10-18(15)11-9-12/h4-7,12,16H,3,8-11H2,1-2H3
InChIKeyUJNKTMKZOITBHP-UHFFFAOYSA-N
XLogP2.10
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.16
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-Isopropylaniline
CID 13032
1-Phenylpiperazine
CID 7096
N,N'-Di-sec-butyl-p-phenylenediamine
CID 7589
1,1-Dimethyl-4-phenylpiperazinium iodide
CID 5911
1-(2-Fluorophenyl)piperazine
CID 70529
N,N'-Diphenylethylenediamine
CID 67422
1-(3-Fluorophenyl)piperazine
CID 77418
N-(2-(Dimethylamino)ethyl)aniline
CID 81206
1,2-Ethanediamine, N1-phenyl-
CID 74270
N-Cyclohexylaniline
CID 74567
1-(4-Fluorophenyl)piperazine
CID 75260
2-(4-Methylpiperazin-1-yl)aniline
CID 286547

Frequently Asked Questions

What is the IUPAC name of CID 89271155?
The IUPAC name of CID 89271155 (CID 89271155) is not available.
What is the SMILES notation for CID 89271155?
The canonical SMILES for CID 89271155 is [B]N1CCC(Nc2ccccc2N(C)CC)CC1.
What is the InChIKey of CID 89271155?
The InChIKey is UJNKTMKZOITBHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BN3/c1-3-17(2)14-7-5-4-6-13(14)16-12-8-10-18(15)11-9-12/h4-7,12,16H,3,8-11H2,1-2H3.
What are the key properties of CID 89271155?
CID 89271155 has a molecular weight of 243.16 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89271155 is sourced from PubChem (CID 89271155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).