CID 88943359

C16H22BN3 — CID 88943359

IUPAC—
SMILES[B]N(CC)C1CCC(c2c[nH]c3ccc(N)cc23)CC1
InChIInChI=1S/C16H22BN3/c1-2-20(17)13-6-3-11(4-7-13)15-10-19-16-8-5-12(18)9-14(15)16/h5,8-11,13,19H,2-4,6-7,18H2,1H3
InChIKeyNBJUIZVPZZUYEN-UHFFFAOYSA-N
MW267.19 g/mol
LogP3.18
Rot. Bonds3

About CID 88943359

CID 88943359 (PubChem CID 88943359) has the molecular formula C16H22BN3 and a molecular weight of 267.19 g/mol.

Molecular Properties

Compound NameCID 88943359
PubChem CID88943359
Molecular FormulaC16H22BN3
Molecular Weight267.19 g/mol
Exact Mass267.19
IUPAC Name—
SMILES[B]N(CC)C1CCC(c2c[nH]c3ccc(N)cc23)CC1
InChIInChI=1S/C16H22BN3/c1-2-20(17)13-6-3-11(4-7-13)15-10-19-16-8-5-12(18)9-14(15)16/h5,8-11,13,19H,2-4,6-7,18H2,1H3
InChIKeyNBJUIZVPZZUYEN-UHFFFAOYSA-N
XLogP3.18
TPSA45.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.19
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 88943359?
The IUPAC name of CID 88943359 (CID 88943359) is not available.
What is the SMILES notation for CID 88943359?
The canonical SMILES for CID 88943359 is [B]N(CC)C1CCC(c2c[nH]c3ccc(N)cc23)CC1.
What is the InChIKey of CID 88943359?
The InChIKey is NBJUIZVPZZUYEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BN3/c1-2-20(17)13-6-3-11(4-7-13)15-10-19-16-8-5-12(18)9-14(15)16/h5,8-11,13,19H,2-4,6-7,18H2,1H3.
What are the key properties of CID 88943359?
CID 88943359 has a molecular weight of 267.19 g/mol, XLogP of 3.18, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88943359 is sourced from PubChem (CID 88943359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).