N-[[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-methyloxetan-3-amine

C19H30BNO3 — CID 168875034

IUPACN-[[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-methyloxetan-3-amine
SMILESCc1cc(B2OC(C)(C)C(C)(C)O2)cc(C)c1CNC1(C)COC1
InChIInChI=1S/C19H30BNO3/c1-13-8-15(20-23-17(3,4)18(5,6)24-20)9-14(2)16(13)10-21-19(7)11-22-12-19/h8-9,21H,10-12H2,1-7H3
InChIKeyRKQBONNSIBWJEM-UHFFFAOYSA-N
MW331.27 g/mol
LogP2.48
Rot. Bonds4

About N-[[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-methyloxetan-3-amine

N-[[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-methyloxetan-3-amine (PubChem CID 168875034) has the molecular formula C19H30BNO3 and a molecular weight of 331.27 g/mol. Its IUPAC name is N-[[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-methyloxetan-3-amine.

Molecular Properties

Compound NameN-[[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-methyloxetan-3-amine
PubChem CID168875034
Molecular FormulaC19H30BNO3
Molecular Weight331.27 g/mol
Exact Mass331.23
IUPAC NameN-[[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-methyloxetan-3-amine
SMILESCc1cc(B2OC(C)(C)C(C)(C)O2)cc(C)c1CNC1(C)COC1
InChIInChI=1S/C19H30BNO3/c1-13-8-15(20-23-17(3,4)18(5,6)24-20)9-14(2)16(13)10-21-19(7)11-22-12-19/h8-9,21H,10-12H2,1-7H3
InChIKeyRKQBONNSIBWJEM-UHFFFAOYSA-N
XLogP2.48
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.27
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol
CID 74888619
N-[[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]acetamide
CID 168875057
1-[[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-ethylurea
CID 168874985
2-[4-[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,5-dimethylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 90049145
2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol
CID 2734649
2-(4-fluoro-3,5-dimethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 56973158
2-(4-methoxy-3,5-dimethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 11288475
4,4,5,5-tetramethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]-1,3,2-dioxaborolane
CID 56973254
2-[2,4-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 139189520
2-fluoro-6-methyl-N-(2-methylpropyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 171905608
N,2-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 75486663
2-(3,5-difluoro-4-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 131676913

Frequently Asked Questions

What is the IUPAC name of N-[[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-methyloxetan-3-amine?
The IUPAC name of N-[[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-methyloxetan-3-amine (CID 168875034) is N-[[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-methyloxetan-3-amine.
What is the SMILES notation for N-[[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-methyloxetan-3-amine?
The canonical SMILES for N-[[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-methyloxetan-3-amine is Cc1cc(B2OC(C)(C)C(C)(C)O2)cc(C)c1CNC1(C)COC1.
What is the InChIKey of N-[[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-methyloxetan-3-amine?
The InChIKey is RKQBONNSIBWJEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30BNO3/c1-13-8-15(20-23-17(3,4)18(5,6)24-20)9-14(2)16(13)10-21-19(7)11-22-12-19/h8-9,21H,10-12H2,1-7H3.
What are the key properties of N-[[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-methyloxetan-3-amine?
N-[[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-methyloxetan-3-amine has a molecular weight of 331.27 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-methyloxetan-3-amine is sourced from PubChem (CID 168875034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).