N-propan-2-yl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-amine

C18H30BNO2 — CID 171855041

IUPACN-propan-2-yl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-amine
SMILESCC(C)NC(C)Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C18H30BNO2/c1-13(2)20-14(3)12-15-8-10-16(11-9-15)19-21-17(4,5)18(6,7)22-19/h8-11,13-14,20H,12H2,1-7H3
InChIKeyLTONMDLOFCGXSM-UHFFFAOYSA-N
MW303.26 g/mol
LogP2.91
Rot. Bonds5

About N-propan-2-yl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-amine

N-propan-2-yl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-amine (PubChem CID 171855041) has the molecular formula C18H30BNO2 and a molecular weight of 303.26 g/mol. Its IUPAC name is N-propan-2-yl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-amine.

Molecular Properties

Compound NameN-propan-2-yl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-amine
PubChem CID171855041
Molecular FormulaC18H30BNO2
Molecular Weight303.26 g/mol
Exact Mass303.24
IUPAC NameN-propan-2-yl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-amine
SMILESCC(C)NC(C)Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C18H30BNO2/c1-13(2)20-14(3)12-15-8-10-16(11-9-15)19-21-17(4,5)18(6,7)22-19/h8-11,13-14,20H,12H2,1-7H3
InChIKeyLTONMDLOFCGXSM-UHFFFAOYSA-N
XLogP2.91
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.26
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethanamine
CID 13168364
2-(N-Methylaminomethyl)phenylboronic acid, pinacol ester
CID 46739230
4-Aminomethylphenylboronic acid pinacol ester
CID 2773208
tert-butyl N-{2-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl}carbamate
CID 20806728
(2-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)methanamine
CID 53217104
Tert-butyl(((4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)methyl))amine
CID 56737687
tert-butyl N-{2-[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl}carbamate
CID 57366770
tert-butyl N-{2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl}carbamate
CID 67000000
(S)-tert-butyl (1-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)ethyl)carbamate
CID 67451913
4-(4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)piperidine hydrochloride
CID 86717372
1-(4-(Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)ethan-1-amine hydrochloride
CID 119056888
(3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-YL)phenyl)methanamine
CID 2773206

Frequently Asked Questions

What is the IUPAC name of N-propan-2-yl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-amine?
The IUPAC name of N-propan-2-yl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-amine (CID 171855041) is N-propan-2-yl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-amine.
What is the SMILES notation for N-propan-2-yl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-amine?
The canonical SMILES for N-propan-2-yl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-amine is CC(C)NC(C)Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1.
What is the InChIKey of N-propan-2-yl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-amine?
The InChIKey is LTONMDLOFCGXSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30BNO2/c1-13(2)20-14(3)12-15-8-10-16(11-9-15)19-21-17(4,5)18(6,7)22-19/h8-11,13-14,20H,12H2,1-7H3.
What are the key properties of N-propan-2-yl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-amine?
N-propan-2-yl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-amine has a molecular weight of 303.26 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-propan-2-yl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-amine is sourced from PubChem (CID 171855041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).