CID 170957969

C22H28BClNO — CID 170957969

IUPAC—
SMILESC[B]c1ccc(OC)cc1.Clc1ccc2c(c1)CC(N1CCCC1)CC2
InChIInChI=1S/C14H18ClN.C8H10BO/c15-13-5-3-11-4-6-14(10-12(11)9-13)16-7-1-2-8-16;1-9-7-3-5-8(10-2)6-4-7/h3,5,9,14H,1-2,4,6-8,10H2;3-6H,1-2H3
InChIKeySRHXYPFDHFAGAY-UHFFFAOYSA-N
MW368.74 g/mol
LogP4.37
Rot. Bonds3

About CID 170957969

CID 170957969 (PubChem CID 170957969) has the molecular formula C22H28BClNO and a molecular weight of 368.74 g/mol.

Molecular Properties

Compound NameCID 170957969
PubChem CID170957969
Molecular FormulaC22H28BClNO
Molecular Weight368.74 g/mol
Exact Mass368.20
IUPAC Name—
SMILESC[B]c1ccc(OC)cc1.Clc1ccc2c(c1)CC(N1CCCC1)CC2
InChIInChI=1S/C14H18ClN.C8H10BO/c15-13-5-3-11-4-6-14(10-12(11)9-13)16-7-1-2-8-16;1-9-7-3-5-8(10-2)6-4-7/h3,5,9,14H,1-2,4,6-8,10H2;3-6H,1-2H3
InChIKeySRHXYPFDHFAGAY-UHFFFAOYSA-N
XLogP4.37
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.74
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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1-(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)-3-methylpiperazine
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Frequently Asked Questions

What is the IUPAC name of CID 170957969?
The IUPAC name of CID 170957969 (CID 170957969) is not available.
What is the SMILES notation for CID 170957969?
The canonical SMILES for CID 170957969 is C[B]c1ccc(OC)cc1.Clc1ccc2c(c1)CC(N1CCCC1)CC2.
What is the InChIKey of CID 170957969?
The InChIKey is SRHXYPFDHFAGAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN.C8H10BO/c15-13-5-3-11-4-6-14(10-12(11)9-13)16-7-1-2-8-16;1-9-7-3-5-8(10-2)6-4-7/h3,5,9,14H,1-2,4,6-8,10H2;3-6H,1-2H3.
What are the key properties of CID 170957969?
CID 170957969 has a molecular weight of 368.74 g/mol, XLogP of 4.37, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170957969 is sourced from PubChem (CID 170957969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).