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

C24H34BN3O2 — CID 68790367

IUPACN,N-dimethyl-1-[[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]phenyl]methyl]pyrrolidin-3-amine
SMILESCN(C)C1CCN(Cc2ccc(-c3cncc(B4OC(C)(C)C(C)(C)O4)c3)cc2)C1
InChIInChI=1S/C24H34BN3O2/c1-23(2)24(3,4)30-25(29-23)21-13-20(14-26-15-21)19-9-7-18(8-10-19)16-28-12-11-22(17-28)27(5)6/h7-10,13-15,22H,11-12,16-17H2,1-6H3
InChIKeyZBCHEJKNYYOVGE-UHFFFAOYSA-N
MW407.37 g/mol
LogP3.18
Rot. Bonds5

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

N,N-dimethyl-1-[[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]phenyl]methyl]pyrrolidin-3-amine (PubChem CID 68790367) has the molecular formula C24H34BN3O2 and a molecular weight of 407.37 g/mol. Its IUPAC name is N,N-dimethyl-1-[[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]phenyl]methyl]pyrrolidin-3-amine.

Molecular Properties

Compound NameN,N-dimethyl-1-[[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]phenyl]methyl]pyrrolidin-3-amine
PubChem CID68790367
Molecular FormulaC24H34BN3O2
Molecular Weight407.37 g/mol
Exact Mass407.27
IUPAC NameN,N-dimethyl-1-[[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]phenyl]methyl]pyrrolidin-3-amine
SMILESCN(C)C1CCN(Cc2ccc(-c3cncc(B4OC(C)(C)C(C)(C)O4)c3)cc2)C1
InChIInChI=1S/C24H34BN3O2/c1-23(2)24(3,4)30-25(29-23)21-13-20(14-26-15-21)19-9-7-18(8-10-19)16-28-12-11-22(17-28)27(5)6/h7-10,13-15,22H,11-12,16-17H2,1-6H3
InChIKeyZBCHEJKNYYOVGE-UHFFFAOYSA-N
XLogP3.18
TPSA37.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.37
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N,N-dimethyl-1-[[4-(2-methylpyrimidin-5-yl)phenyl]methyl]pyrrolidin-3-amine
CID 11695061
1-methyl-4-[[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]phenyl]methyl]piperazine
CID 68935188
2-amino-5-[4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]phenyl]pyridine-3-carboxamide
CID 146427026
(3R)-N,N-dimethyl-1-[[4-(4-methylsulfonylphenyl)phenyl]methyl]pyrrolidin-3-amine
CID 11631823
N,N-dimethyl-1-[3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]phenyl]methanamine
CID 68793134
1-[(4-tert-butylphenyl)methyl]-N,N-dimethylpyrrolidin-3-amine
CID 77453260
2-amino-5-[4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]phenyl]-N-methylpyridine-3-carboxamide
CID 126675699
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-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]azetidine
CID 68594445
N'-[(1Z)-1-[5-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]phenyl]-3-pyridinyl]buta-1,3-dienyl]pyridine-2-carboximidamide
CID 89167062
4-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]benzoic acid
CID 90269710
tert-butyl N-[[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]phenyl]methyl]carbamate
CID 68791589

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-[[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]phenyl]methyl]pyrrolidin-3-amine?
The IUPAC name of N,N-dimethyl-1-[[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]phenyl]methyl]pyrrolidin-3-amine (CID 68790367) is N,N-dimethyl-1-[[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]phenyl]methyl]pyrrolidin-3-amine.
What is the SMILES notation for N,N-dimethyl-1-[[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]phenyl]methyl]pyrrolidin-3-amine?
The canonical SMILES for N,N-dimethyl-1-[[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]phenyl]methyl]pyrrolidin-3-amine is CN(C)C1CCN(Cc2ccc(-c3cncc(B4OC(C)(C)C(C)(C)O4)c3)cc2)C1.
What is the InChIKey of N,N-dimethyl-1-[[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]phenyl]methyl]pyrrolidin-3-amine?
The InChIKey is ZBCHEJKNYYOVGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34BN3O2/c1-23(2)24(3,4)30-25(29-23)21-13-20(14-26-15-21)19-9-7-18(8-10-19)16-28-12-11-22(17-28)27(5)6/h7-10,13-15,22H,11-12,16-17H2,1-6H3.
What are the key properties of N,N-dimethyl-1-[[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]phenyl]methyl]pyrrolidin-3-amine?
N,N-dimethyl-1-[[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]phenyl]methyl]pyrrolidin-3-amine has a molecular weight of 407.37 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-[[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]phenyl]methyl]pyrrolidin-3-amine is sourced from PubChem (CID 68790367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).