N,N-dimethyl-1-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopenta-1,3-dien-1-yl]methanamine

C14H24BNO2 — CID 135556156

IUPACN,N-dimethyl-1-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopenta-1,3-dien-1-yl]methanamine
SMILESCN(C)CC1=C(B2OC(C)(C)C(C)(C)O2)C=CC1
InChIInChI=1S/C14H24BNO2/c1-13(2)14(3,4)18-15(17-13)12-9-7-8-11(12)10-16(5)6/h7,9H,8,10H2,1-6H3
InChIKeyFYXFITIVRASCJM-UHFFFAOYSA-N
MW249.16 g/mol
LogP2.44
Rot. Bonds3

About N,N-dimethyl-1-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopenta-1,3-dien-1-yl]methanamine

N,N-dimethyl-1-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopenta-1,3-dien-1-yl]methanamine (PubChem CID 135556156) has the molecular formula C14H24BNO2 and a molecular weight of 249.16 g/mol. Its IUPAC name is N,N-dimethyl-1-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopenta-1,3-dien-1-yl]methanamine.

Molecular Properties

Compound NameN,N-dimethyl-1-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopenta-1,3-dien-1-yl]methanamine
PubChem CID135556156
Molecular FormulaC14H24BNO2
Molecular Weight249.16 g/mol
Exact Mass249.19
IUPAC NameN,N-dimethyl-1-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopenta-1,3-dien-1-yl]methanamine
SMILESCN(C)CC1=C(B2OC(C)(C)C(C)(C)O2)C=CC1
InChIInChI=1S/C14H24BNO2/c1-13(2)14(3,4)18-15(17-13)12-9-7-8-11(12)10-16(5)6/h7,9H,8,10H2,1-6H3
InChIKeyFYXFITIVRASCJM-UHFFFAOYSA-N
XLogP2.44
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.16
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-azepine
CID 156736954
N,N-dimethyl-1-[5-(oxolan-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine
CID 164873222
N,N-dimethyl-1-[3-(2-methylpyrrolidin-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine
CID 175597630
4,4,5,5-tetramethyl-2-[2,4,5-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,2-dioxaborolane
CID 66897544
2-cyclohexa-1,3-dien-1-yl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 70807512
1-ethyl-N-methyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidin-4-amine
CID 113249495
1-[5-(3,6-dihydro-2H-pyran-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-N,N-dimethylmethanamine;hydrochloride
CID 171059519
N,N-dimethyl-1-[2-(2-methylmorpholin-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine
CID 174214379
4-ethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydropyridazine
CID 145439702
N,N-dimethyl-1-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]phenyl]methanamine
CID 68793134
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
4,4,5,5-tetramethyl-2-(1,4,9-trioxaspiro[4.5]dec-7-en-8-yl)-1,3,2-dioxaborolane
CID 138108111

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopenta-1,3-dien-1-yl]methanamine?
The IUPAC name of N,N-dimethyl-1-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopenta-1,3-dien-1-yl]methanamine (CID 135556156) is N,N-dimethyl-1-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopenta-1,3-dien-1-yl]methanamine.
What is the SMILES notation for N,N-dimethyl-1-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopenta-1,3-dien-1-yl]methanamine?
The canonical SMILES for N,N-dimethyl-1-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopenta-1,3-dien-1-yl]methanamine is CN(C)CC1=C(B2OC(C)(C)C(C)(C)O2)C=CC1.
What is the InChIKey of N,N-dimethyl-1-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopenta-1,3-dien-1-yl]methanamine?
The InChIKey is FYXFITIVRASCJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24BNO2/c1-13(2)14(3,4)18-15(17-13)12-9-7-8-11(12)10-16(5)6/h7,9H,8,10H2,1-6H3.
What are the key properties of N,N-dimethyl-1-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopenta-1,3-dien-1-yl]methanamine?
N,N-dimethyl-1-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopenta-1,3-dien-1-yl]methanamine has a molecular weight of 249.16 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopenta-1,3-dien-1-yl]methanamine is sourced from PubChem (CID 135556156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).