4-[(R)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-N,N-diethylaniline

C17H29BN2O2 — CID 171191103

IUPAC4-[(R)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-N,N-diethylaniline
SMILESCCN(CC)c1ccc([C@H](N)B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C17H29BN2O2/c1-7-20(8-2)14-11-9-13(10-12-14)15(19)18-21-16(3,4)17(5,6)22-18/h9-12,15H,7-8,19H2,1-6H3/t15-/m0/s1
InChIKeyPXPDHSKQQSWMIX-HNNXBMFYSA-N
MW304.24 g/mol
LogP3.16
Rot. Bonds5

About 4-[(R)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-N,N-diethylaniline

4-[(R)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-N,N-diethylaniline (PubChem CID 171191103) has the molecular formula C17H29BN2O2 and a molecular weight of 304.24 g/mol. Its IUPAC name is 4-[(R)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-N,N-diethylaniline.

Molecular Properties

Compound Name4-[(R)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-N,N-diethylaniline
PubChem CID171191103
Molecular FormulaC17H29BN2O2
Molecular Weight304.24 g/mol
Exact Mass304.23
IUPAC Name4-[(R)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-N,N-diethylaniline
SMILESCCN(CC)c1ccc([C@H](N)B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C17H29BN2O2/c1-7-20(8-2)14-11-9-13(10-12-14)15(19)18-21-16(3,4)17(5,6)22-18/h9-12,15H,7-8,19H2,1-6H3/t15-/m0/s1
InChIKeyPXPDHSKQQSWMIX-HNNXBMFYSA-N
XLogP3.16
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.24
LogP ≤ 53.16
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

(R)-(4-methylphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
CID 131181032
(R)-(4-phenylphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
CID 171191111
(S)-(4-methoxyphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
CID 171191324
(R)-[4-(difluoromethoxy)phenyl]-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
CID 171191068
4-[[4-(dimethylamino)phenyl]-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-N,N-dimethylaniline
CID 162417621
4-[(1R)-1-amino-2-fluoroethyl]-N,N-diethylaniline
CID 171227521
4-[(S)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-N-benzylaniline
CID 171191337
1-N,1-N,4-N,4-N-tetraethylbenzene-1,4-diamine
CID 14438301
4-[amino(phenyl)methyl]-N,N-diethylaniline
CID 154345063
(R)-(3-bromo-4-methylphenyl)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
CID 171191039
4-[(S)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-2-methylphenol
CID 171191531
4-[(1S)-1-amino-2,2,2-trifluoroethyl]-N,N-diethylaniline
CID 66511663

Frequently Asked Questions

What is the IUPAC name of 4-[(R)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-N,N-diethylaniline?
The IUPAC name of 4-[(R)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-N,N-diethylaniline (CID 171191103) is 4-[(R)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-N,N-diethylaniline.
What is the SMILES notation for 4-[(R)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-N,N-diethylaniline?
The canonical SMILES for 4-[(R)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-N,N-diethylaniline is CCN(CC)c1ccc([C@H](N)B2OC(C)(C)C(C)(C)O2)cc1.
What is the InChIKey of 4-[(R)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-N,N-diethylaniline?
The InChIKey is PXPDHSKQQSWMIX-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H29BN2O2/c1-7-20(8-2)14-11-9-13(10-12-14)15(19)18-21-16(3,4)17(5,6)22-18/h9-12,15H,7-8,19H2,1-6H3/t15-/m0/s1.
What are the key properties of 4-[(R)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-N,N-diethylaniline?
4-[(R)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-N,N-diethylaniline has a molecular weight of 304.24 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(R)-amino-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-N,N-diethylaniline is sourced from PubChem (CID 171191103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).