N'-(4-chlorophenyl)-N-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanediamine

C13H20BClN2O2 — CID 163488236

IUPACN'-(4-chlorophenyl)-N-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanediamine
SMILESCC1(C)OB(NCNc2ccc(Cl)cc2)OC1(C)C
InChIInChI=1S/C13H20BClN2O2/c1-12(2)13(3,4)19-14(18-12)17-9-16-11-7-5-10(15)6-8-11/h5-8,16-17H,9H2,1-4H3
InChIKeyCKJWJCVMRRIBNW-UHFFFAOYSA-N
MW282.58 g/mol
LogP2.89
Rot. Bonds4

About N'-(4-chlorophenyl)-N-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanediamine

N'-(4-chlorophenyl)-N-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanediamine (PubChem CID 163488236) has the molecular formula C13H20BClN2O2 and a molecular weight of 282.58 g/mol. Its IUPAC name is N'-(4-chlorophenyl)-N-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanediamine.

Molecular Properties

Compound NameN'-(4-chlorophenyl)-N-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanediamine
PubChem CID163488236
Molecular FormulaC13H20BClN2O2
Molecular Weight282.58 g/mol
Exact Mass282.13
IUPAC NameN'-(4-chlorophenyl)-N-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanediamine
SMILESCC1(C)OB(NCNc2ccc(Cl)cc2)OC1(C)C
InChIInChI=1S/C13H20BClN2O2/c1-12(2)13(3,4)19-14(18-12)17-9-16-11-7-5-10(15)6-8-11/h5-8,16-17H,9H2,1-4H3
InChIKeyCKJWJCVMRRIBNW-UHFFFAOYSA-N
XLogP2.89
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.58
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[(4-chloroanilino)methyl]hydroxylamine
CID 142989194
2-[2-(4-chlorophenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 166452002
2-[(1S)-1-(4-chlorophenyl)ethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 101011118
4-chloro-N-(3,3-dimethylbutyl)aniline
CID 63422383
N-but-2-ynyl-4-chloroaniline
CID 54578604
2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]ethanol
CID 90304250
1-N-(4-chlorophenyl)propane-1,2-diamine
CID 18972775
N-[(E)-but-2-enyl]-4-chloroaniline
CID 10821279
N-[1-(4-chlorophenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]acetamide
CID 122374176
[5-[(4-chloroanilino)methyl]furan-2-yl]methanol
CID 64578200
4-chloro-N-[(2-ethylpyrazol-3-yl)methyl]aniline
CID 115866130
tert-butyl (2R)-2-(4-chlorophenyl)-2-hydroxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
CID 132547529

Frequently Asked Questions

What is the IUPAC name of N'-(4-chlorophenyl)-N-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanediamine?
The IUPAC name of N'-(4-chlorophenyl)-N-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanediamine (CID 163488236) is N'-(4-chlorophenyl)-N-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanediamine.
What is the SMILES notation for N'-(4-chlorophenyl)-N-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanediamine?
The canonical SMILES for N'-(4-chlorophenyl)-N-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanediamine is CC1(C)OB(NCNc2ccc(Cl)cc2)OC1(C)C.
What is the InChIKey of N'-(4-chlorophenyl)-N-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanediamine?
The InChIKey is CKJWJCVMRRIBNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BClN2O2/c1-12(2)13(3,4)19-14(18-12)17-9-16-11-7-5-10(15)6-8-11/h5-8,16-17H,9H2,1-4H3.
What are the key properties of N'-(4-chlorophenyl)-N-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanediamine?
N'-(4-chlorophenyl)-N-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanediamine has a molecular weight of 282.58 g/mol, XLogP of 2.89, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-chlorophenyl)-N-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanediamine is sourced from PubChem (CID 163488236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).