2-butyl-1,3-dimethyl-1,3,2-diazaborinane

C9H21BN2 — CID 131855881

IUPAC2-butyl-1,3-dimethyl-1,3,2-diazaborinane
SMILESCCCCB1N(C)CCCN1C
InChIInChI=1S/C9H21BN2/c1-4-5-7-10-11(2)8-6-9-12(10)3/h4-9H2,1-3H3
InChIKeyIMYREWFTVQNNBX-UHFFFAOYSA-N
MW168.09 g/mol
LogP1.54
Rot. Bonds3

About 2-butyl-1,3-dimethyl-1,3,2-diazaborinane

2-butyl-1,3-dimethyl-1,3,2-diazaborinane (PubChem CID 131855881) has the molecular formula C9H21BN2 and a molecular weight of 168.09 g/mol. Its IUPAC name is 2-butyl-1,3-dimethyl-1,3,2-diazaborinane.

Molecular Properties

Compound Name2-butyl-1,3-dimethyl-1,3,2-diazaborinane
PubChem CID131855881
Molecular FormulaC9H21BN2
Molecular Weight168.09 g/mol
Exact Mass168.18
IUPAC Name2-butyl-1,3-dimethyl-1,3,2-diazaborinane
SMILESCCCCB1N(C)CCCN1C
InChIInChI=1S/C9H21BN2/c1-4-5-7-10-11(2)8-6-9-12(10)3/h4-9H2,1-3H3
InChIKeyIMYREWFTVQNNBX-UHFFFAOYSA-N
XLogP1.54
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.09
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-1,3-dimethyl-1,3,2-diazaborinane?
The IUPAC name of 2-butyl-1,3-dimethyl-1,3,2-diazaborinane (CID 131855881) is 2-butyl-1,3-dimethyl-1,3,2-diazaborinane.
What is the SMILES notation for 2-butyl-1,3-dimethyl-1,3,2-diazaborinane?
The canonical SMILES for 2-butyl-1,3-dimethyl-1,3,2-diazaborinane is CCCCB1N(C)CCCN1C.
What is the InChIKey of 2-butyl-1,3-dimethyl-1,3,2-diazaborinane?
The InChIKey is IMYREWFTVQNNBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21BN2/c1-4-5-7-10-11(2)8-6-9-12(10)3/h4-9H2,1-3H3.
What are the key properties of 2-butyl-1,3-dimethyl-1,3,2-diazaborinane?
2-butyl-1,3-dimethyl-1,3,2-diazaborinane has a molecular weight of 168.09 g/mol, XLogP of 1.54, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-1,3-dimethyl-1,3,2-diazaborinane is sourced from PubChem (CID 131855881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).