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

C21H34BFN2O2 — CID 131745682

IUPAC1-N-cyclohexyl-4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-5-fluoro-1-N-(2-methylpropyl)benzene-1,2-diamine
SMILESCC(C)CN(c1cc(F)c(B2OCC(C)(C)CO2)cc1N)C1CCCCC1
InChIInChI=1S/C21H34BFN2O2/c1-15(2)12-25(16-8-6-5-7-9-16)20-11-18(23)17(10-19(20)24)22-26-13-21(3,4)14-27-22/h10-11,15-16H,5-9,12-14,24H2,1-4H3
InChIKeyFNXQRVBBZJFKBB-UHFFFAOYSA-N
MW376.33 g/mol
LogP3.97
Rot. Bonds5

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

1-N-cyclohexyl-4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-5-fluoro-1-N-(2-methylpropyl)benzene-1,2-diamine (PubChem CID 131745682) has the molecular formula C21H34BFN2O2 and a molecular weight of 376.33 g/mol. Its IUPAC name is 1-N-cyclohexyl-4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-5-fluoro-1-N-(2-methylpropyl)benzene-1,2-diamine.

Molecular Properties

Compound Name1-N-cyclohexyl-4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-5-fluoro-1-N-(2-methylpropyl)benzene-1,2-diamine
PubChem CID131745682
Molecular FormulaC21H34BFN2O2
Molecular Weight376.33 g/mol
Exact Mass376.27
IUPAC Name1-N-cyclohexyl-4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-5-fluoro-1-N-(2-methylpropyl)benzene-1,2-diamine
SMILESCC(C)CN(c1cc(F)c(B2OCC(C)(C)CO2)cc1N)C1CCCCC1
InChIInChI=1S/C21H34BFN2O2/c1-15(2)12-25(16-8-6-5-7-9-16)20-11-18(23)17(10-19(20)24)22-26-13-21(3,4)14-27-22/h10-11,15-16H,5-9,12-14,24H2,1-4H3
InChIKeyFNXQRVBBZJFKBB-UHFFFAOYSA-N
XLogP3.97
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.33
LogP ≤ 53.97
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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Related Compounds

N-cyclohexyl-4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-fluoro-N-(2-methylpropyl)-6-nitroaniline
CID 140744477
4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-N,1-N-bis(2-methylpropyl)benzene-1,2-diamine
CID 123454503
1-N-cyclopropyl-4-fluoro-1-N-(2-methylpropyl)-5-propan-2-yloxybenzene-1,2-diamine
CID 63592082
2-N-cyclopropyl-4-(difluoromethoxy)-5-fluoro-2-N-(2-methylpropyl)benzene-1,2-diamine
CID 63591908
2-N-cyclopropyl-4-ethoxy-5-fluoro-2-N-(2-methylpropyl)benzene-1,2-diamine
CID 63594476
5-chloro-1-N-cyclopentyl-6-fluoro-1-N-(2-methylpropyl)benzene-1,2,4-triamine
CID 103553299
1-N-cyclopropyl-2-fluoro-5-methoxy-1-N-(2-methylpropyl)benzene-1,4-diamine
CID 107259031
2-N-cyclohexyl-4-(difluoromethoxy)-2-N-ethyl-5-fluorobenzene-1,2-diamine
CID 63594154
N-cyclopentyl-6-fluoro-N-(2-methylpropyl)pyrimidin-4-amine
CID 115417192
2-N-cyclopentyl-3-methyl-2-N-(2-methylpropyl)benzene-1,2-diamine
CID 113333796
4-bromo-2-N-cyclopropyl-5-fluoro-2-N-(3-methylbutyl)benzene-1,2-diamine
CID 116735733
ethyl (3S)-3-[3-amino-4-[cyclohexyl(2-methylpropyl)amino]phenyl]butanoate
CID 126727432

Frequently Asked Questions

What is the IUPAC name of 1-N-cyclohexyl-4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-5-fluoro-1-N-(2-methylpropyl)benzene-1,2-diamine?
The IUPAC name of 1-N-cyclohexyl-4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-5-fluoro-1-N-(2-methylpropyl)benzene-1,2-diamine (CID 131745682) is 1-N-cyclohexyl-4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-5-fluoro-1-N-(2-methylpropyl)benzene-1,2-diamine.
What is the SMILES notation for 1-N-cyclohexyl-4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-5-fluoro-1-N-(2-methylpropyl)benzene-1,2-diamine?
The canonical SMILES for 1-N-cyclohexyl-4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-5-fluoro-1-N-(2-methylpropyl)benzene-1,2-diamine is CC(C)CN(c1cc(F)c(B2OCC(C)(C)CO2)cc1N)C1CCCCC1.
What is the InChIKey of 1-N-cyclohexyl-4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-5-fluoro-1-N-(2-methylpropyl)benzene-1,2-diamine?
The InChIKey is FNXQRVBBZJFKBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34BFN2O2/c1-15(2)12-25(16-8-6-5-7-9-16)20-11-18(23)17(10-19(20)24)22-26-13-21(3,4)14-27-22/h10-11,15-16H,5-9,12-14,24H2,1-4H3.
What are the key properties of 1-N-cyclohexyl-4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-5-fluoro-1-N-(2-methylpropyl)benzene-1,2-diamine?
1-N-cyclohexyl-4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-5-fluoro-1-N-(2-methylpropyl)benzene-1,2-diamine has a molecular weight of 376.33 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-cyclohexyl-4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-5-fluoro-1-N-(2-methylpropyl)benzene-1,2-diamine is sourced from PubChem (CID 131745682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).