CID 134889697

C13H23BLiN2 — CID 134889697

IUPAC—
SMILESCN(C)CCN(C)C.[B-]Cc1ccccc1.[Li+]
InChIInChI=1S/C7H7B.C6H16N2.Li/c8-6-7-4-2-1-3-5-7;1-7(2)5-6-8(3)4;/h1-5H,6H2;5-6H2,1-4H3;/q-1;;+1
InChIKeyKGNUKPAXTASGBX-UHFFFAOYSA-N
MW225.09 g/mol
LogP-1.53
Rot. Bonds4

About CID 134889697

CID 134889697 (PubChem CID 134889697) has the molecular formula C13H23BLiN2 and a molecular weight of 225.09 g/mol.

Molecular Properties

Compound NameCID 134889697
PubChem CID134889697
Molecular FormulaC13H23BLiN2
Molecular Weight225.09 g/mol
Exact Mass225.21
IUPAC Name—
SMILESCN(C)CCN(C)C.[B-]Cc1ccccc1.[Li+]
InChIInChI=1S/C7H7B.C6H16N2.Li/c8-6-7-4-2-1-3-5-7;1-7(2)5-6-8(3)4;/h1-5H,6H2;5-6H2,1-4H3;/q-1;;+1
InChIKeyKGNUKPAXTASGBX-UHFFFAOYSA-N
XLogP-1.53
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.09
LogP ≤ 5-1.53
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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CID 134904484
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CID 172854351
benzene;N,N-dimethyl-1-phenylmethanamine;ethane
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N,N-dimethyl-7-phenylheptan-1-amine;hydrate
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Frequently Asked Questions

What is the IUPAC name of CID 134889697?
The IUPAC name of CID 134889697 (CID 134889697) is not available.
What is the SMILES notation for CID 134889697?
The canonical SMILES for CID 134889697 is CN(C)CCN(C)C.[B-]Cc1ccccc1.[Li+].
What is the InChIKey of CID 134889697?
The InChIKey is KGNUKPAXTASGBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7B.C6H16N2.Li/c8-6-7-4-2-1-3-5-7;1-7(2)5-6-8(3)4;/h1-5H,6H2;5-6H2,1-4H3;/q-1;;+1.
What are the key properties of CID 134889697?
CID 134889697 has a molecular weight of 225.09 g/mol, XLogP of -1.53, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134889697 is sourced from PubChem (CID 134889697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).