N-[[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-N-methyl-1-(oxolan-2-yl)methanamine

C20H32BNO4 — CID 113249457

IUPACN-[[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-N-methyl-1-(oxolan-2-yl)methanamine
SMILESCOc1ccc(CN(C)CC2CCCO2)cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C20H32BNO4/c1-19(2)20(3,4)26-21(25-19)17-12-15(9-10-18(17)23-6)13-22(5)14-16-8-7-11-24-16/h9-10,12,16H,7-8,11,13-14H2,1-6H3
InChIKeySYDQSEWRINBUFT-UHFFFAOYSA-N
MW361.29 g/mol
LogP2.61
Rot. Bonds6

About N-[[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-N-methyl-1-(oxolan-2-yl)methanamine

N-[[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-N-methyl-1-(oxolan-2-yl)methanamine (PubChem CID 113249457) has the molecular formula C20H32BNO4 and a molecular weight of 361.29 g/mol. Its IUPAC name is N-[[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-N-methyl-1-(oxolan-2-yl)methanamine.

Molecular Properties

Compound NameN-[[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-N-methyl-1-(oxolan-2-yl)methanamine
PubChem CID113249457
Molecular FormulaC20H32BNO4
Molecular Weight361.29 g/mol
Exact Mass361.24
IUPAC NameN-[[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-N-methyl-1-(oxolan-2-yl)methanamine
SMILESCOc1ccc(CN(C)CC2CCCO2)cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C20H32BNO4/c1-19(2)20(3,4)26-21(25-19)17-12-15(9-10-18(17)23-6)13-22(5)14-16-8-7-11-24-16/h9-10,12,16H,7-8,11,13-14H2,1-6H3
InChIKeySYDQSEWRINBUFT-UHFFFAOYSA-N
XLogP2.61
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.29
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-N-methyl-1-(oxolan-2-yl)methanamine with MolForge

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Related Compounds

2-methoxy-5-[[methyl(oxan-2-ylmethyl)amino]methyl]benzenecarboximidamide
CID 65339795
2-methyl-5-[[methyl(oxolan-2-ylmethyl)amino]methyl]aniline
CID 61436320
2-[5-(cycloheptyloxymethyl)-2-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 113249685
N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-1-(oxan-2-yl)methanamine
CID 86911707
2-fluoro-4-[[methyl(oxolan-2-ylmethyl)amino]methyl]phenol
CID 107693985
4-methoxy-2-[[methyl(oxolan-2-ylmethyl)amino]methyl]aniline
CID 113305279
N-[(3-chloro-4-methoxyphenyl)methyl]-N-methyl-2-[(2R)-oxan-2-yl]ethanamine
CID 99931540
5-[[ethyl(oxolan-2-ylmethyl)amino]methyl]-2-methoxyaniline
CID 61433743
5-[[(4-fluorophenyl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-2-methoxyphenol
CID 51497042
[2-ethoxy-5-[[methyl(oxan-2-ylmethyl)amino]methyl]phenyl]methanol
CID 77090517
[2-ethoxy-5-[[methyl-[[(2S)-oxan-2-yl]methyl]amino]methyl]phenyl]methanol
CID 99940029
2-methoxy-4-N-methyl-4-N-(oxolan-2-ylmethyl)benzene-1,4-diamine
CID 63672016

Frequently Asked Questions

What is the IUPAC name of N-[[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-N-methyl-1-(oxolan-2-yl)methanamine?
The IUPAC name of N-[[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-N-methyl-1-(oxolan-2-yl)methanamine (CID 113249457) is N-[[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-N-methyl-1-(oxolan-2-yl)methanamine.
What is the SMILES notation for N-[[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-N-methyl-1-(oxolan-2-yl)methanamine?
The canonical SMILES for N-[[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-N-methyl-1-(oxolan-2-yl)methanamine is COc1ccc(CN(C)CC2CCCO2)cc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of N-[[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-N-methyl-1-(oxolan-2-yl)methanamine?
The InChIKey is SYDQSEWRINBUFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32BNO4/c1-19(2)20(3,4)26-21(25-19)17-12-15(9-10-18(17)23-6)13-22(5)14-16-8-7-11-24-16/h9-10,12,16H,7-8,11,13-14H2,1-6H3.
What are the key properties of N-[[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-N-methyl-1-(oxolan-2-yl)methanamine?
N-[[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-N-methyl-1-(oxolan-2-yl)methanamine has a molecular weight of 361.29 g/mol, XLogP of 2.61, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-N-methyl-1-(oxolan-2-yl)methanamine is sourced from PubChem (CID 113249457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).