1-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-nitro-N-(oxan-4-yl)anilino]-2-methylpropan-2-ol

C20H31BN2O6 — CID 140744471

IUPAC1-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-nitro-N-(oxan-4-yl)anilino]-2-methylpropan-2-ol
SMILESCC(C)(O)CN(c1ccc(B2OCC(C)(C)CO2)cc1[N+](=O)[O-])C1CCOCC1
InChIInChI=1S/C20H31BN2O6/c1-19(2)13-28-21(29-14-19)15-5-6-17(18(11-15)23(25)26)22(12-20(3,4)24)16-7-9-27-10-8-16/h5-6,11,16,24H,7-10,12-14H2,1-4H3
InChIKeyAOCHTZLSUDZAIQ-UHFFFAOYSA-N
MW406.29 g/mol
LogP2.12
Rot. Bonds6

About 1-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-nitro-N-(oxan-4-yl)anilino]-2-methylpropan-2-ol

1-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-nitro-N-(oxan-4-yl)anilino]-2-methylpropan-2-ol (PubChem CID 140744471) has the molecular formula C20H31BN2O6 and a molecular weight of 406.29 g/mol. Its IUPAC name is 1-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-nitro-N-(oxan-4-yl)anilino]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-nitro-N-(oxan-4-yl)anilino]-2-methylpropan-2-ol
PubChem CID140744471
Molecular FormulaC20H31BN2O6
Molecular Weight406.29 g/mol
Exact Mass406.23
IUPAC Name1-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-nitro-N-(oxan-4-yl)anilino]-2-methylpropan-2-ol
SMILESCC(C)(O)CN(c1ccc(B2OCC(C)(C)CO2)cc1[N+](=O)[O-])C1CCOCC1
InChIInChI=1S/C20H31BN2O6/c1-19(2)13-28-21(29-14-19)15-5-6-17(18(11-15)23(25)26)22(12-20(3,4)24)16-7-9-27-10-8-16/h5-6,11,16,24H,7-10,12-14H2,1-4H3
InChIKeyAOCHTZLSUDZAIQ-UHFFFAOYSA-N
XLogP2.12
TPSA94.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.29
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-N-[2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxan-4-amine
CID 140744470
N-cyclohexyl-N-ethyl-2-nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 140744594
N-cyclohexyl-4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-fluoro-N-(2-methylpropyl)-6-nitroaniline
CID 140744477
2-[4-bromo-2-nitro-N-(oxan-4-yl)anilino]acetaldehyde
CID 122587142
ethyl 3-ethyl-3-[4-[ethyl(oxan-4-yl)amino]-3-nitrophenyl]pentanoate
CID 122587612
N-[4-[(2S)-1-isocyanopropan-2-yl]-2-nitrophenyl]-N-(2-methylpropyl)oxan-4-amine
CID 148922718
4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-fluoro-N,N-bis(2-methylpropyl)-6-nitroaniline
CID 140744588
N-cyclohexyl-N-ethyl-2,4-dinitroaniline
CID 9282678
1-(4-chloro-N-ethyl-2-nitroanilino)-2-methylpropan-2-ol
CID 79389494
2-(2-fluoro-3-nitrophenyl)-5,5-dimethyl-1,3,2-dioxaborinane
CID 58688030
1-[4-[cyclopropyl(ethyl)amino]-3-nitrophenyl]ethanol
CID 43506131
4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-1-N,1-N-bis(2-methylpropyl)benzene-1,2-diamine
CID 123454503

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-nitro-N-(oxan-4-yl)anilino]-2-methylpropan-2-ol?
The IUPAC name of 1-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-nitro-N-(oxan-4-yl)anilino]-2-methylpropan-2-ol (CID 140744471) is 1-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-nitro-N-(oxan-4-yl)anilino]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-nitro-N-(oxan-4-yl)anilino]-2-methylpropan-2-ol?
The canonical SMILES for 1-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-nitro-N-(oxan-4-yl)anilino]-2-methylpropan-2-ol is CC(C)(O)CN(c1ccc(B2OCC(C)(C)CO2)cc1[N+](=O)[O-])C1CCOCC1.
What is the InChIKey of 1-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-nitro-N-(oxan-4-yl)anilino]-2-methylpropan-2-ol?
The InChIKey is AOCHTZLSUDZAIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31BN2O6/c1-19(2)13-28-21(29-14-19)15-5-6-17(18(11-15)23(25)26)22(12-20(3,4)24)16-7-9-27-10-8-16/h5-6,11,16,24H,7-10,12-14H2,1-4H3.
What are the key properties of 1-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-nitro-N-(oxan-4-yl)anilino]-2-methylpropan-2-ol?
1-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-nitro-N-(oxan-4-yl)anilino]-2-methylpropan-2-ol has a molecular weight of 406.29 g/mol, XLogP of 2.12, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-nitro-N-(oxan-4-yl)anilino]-2-methylpropan-2-ol is sourced from PubChem (CID 140744471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).