4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-N,1-N-bis(2-methylpropyl)benzene-1,2-diamine

C19H33BN2O2 — CID 123454503

IUPAC4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-N,1-N-bis(2-methylpropyl)benzene-1,2-diamine
SMILESCC(C)CN(CC(C)C)c1ccc(B2OCC(C)(C)CO2)cc1N
InChIInChI=1S/C19H33BN2O2/c1-14(2)10-22(11-15(3)4)18-8-7-16(9-17(18)21)20-23-12-19(5,6)13-24-20/h7-9,14-15H,10-13,21H2,1-6H3
InChIKeyUPQFAVKSMJMZEB-UHFFFAOYSA-N
MW332.30 g/mol
LogP3.16
Rot. Bonds6

About 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-N,1-N-bis(2-methylpropyl)benzene-1,2-diamine

4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-N,1-N-bis(2-methylpropyl)benzene-1,2-diamine (PubChem CID 123454503) has the molecular formula C19H33BN2O2 and a molecular weight of 332.30 g/mol. Its IUPAC name is 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-N,1-N-bis(2-methylpropyl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-N,1-N-bis(2-methylpropyl)benzene-1,2-diamine
PubChem CID123454503
Molecular FormulaC19H33BN2O2
Molecular Weight332.30 g/mol
Exact Mass332.26
IUPAC Name4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-N,1-N-bis(2-methylpropyl)benzene-1,2-diamine
SMILESCC(C)CN(CC(C)C)c1ccc(B2OCC(C)(C)CO2)cc1N
InChIInChI=1S/C19H33BN2O2/c1-14(2)10-22(11-15(3)4)18-8-7-16(9-17(18)21)20-23-12-19(5,6)13-24-20/h7-9,14-15H,10-13,21H2,1-6H3
InChIKeyUPQFAVKSMJMZEB-UHFFFAOYSA-N
XLogP3.16
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.30
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-N,1-N-bis(2-methylpropyl)benzene-1,2-diamine?
The IUPAC name of 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-N,1-N-bis(2-methylpropyl)benzene-1,2-diamine (CID 123454503) is 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-N,1-N-bis(2-methylpropyl)benzene-1,2-diamine.
What is the SMILES notation for 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-N,1-N-bis(2-methylpropyl)benzene-1,2-diamine?
The canonical SMILES for 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-N,1-N-bis(2-methylpropyl)benzene-1,2-diamine is CC(C)CN(CC(C)C)c1ccc(B2OCC(C)(C)CO2)cc1N.
What is the InChIKey of 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-N,1-N-bis(2-methylpropyl)benzene-1,2-diamine?
The InChIKey is UPQFAVKSMJMZEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33BN2O2/c1-14(2)10-22(11-15(3)4)18-8-7-16(9-17(18)21)20-23-12-19(5,6)13-24-20/h7-9,14-15H,10-13,21H2,1-6H3.
What are the key properties of 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-N,1-N-bis(2-methylpropyl)benzene-1,2-diamine?
4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-N,1-N-bis(2-methylpropyl)benzene-1,2-diamine has a molecular weight of 332.30 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-N,1-N-bis(2-methylpropyl)benzene-1,2-diamine is sourced from PubChem (CID 123454503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).