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

C21H35BN2O2 — CID 113249495

IUPAC1-ethyl-N-methyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidin-4-amine
SMILESCCN1CCC(N(C)Cc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)CC1
InChIInChI=1S/C21H35BN2O2/c1-7-24-14-12-19(13-15-24)23(6)16-17-8-10-18(11-9-17)22-25-20(2,3)21(4,5)26-22/h8-11,19H,7,12-16H2,1-6H3
InChIKeyMGOSYHRNTRXJRN-UHFFFAOYSA-N
MW358.34 g/mol
LogP2.90
Rot. Bonds5

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

1-ethyl-N-methyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidin-4-amine (PubChem CID 113249495) has the molecular formula C21H35BN2O2 and a molecular weight of 358.34 g/mol. Its IUPAC name is 1-ethyl-N-methyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidin-4-amine.

Molecular Properties

Compound Name1-ethyl-N-methyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidin-4-amine
PubChem CID113249495
Molecular FormulaC21H35BN2O2
Molecular Weight358.34 g/mol
Exact Mass358.28
IUPAC Name1-ethyl-N-methyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidin-4-amine
SMILESCCN1CCC(N(C)Cc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)CC1
InChIInChI=1S/C21H35BN2O2/c1-7-24-14-12-19(13-15-24)23(6)16-17-8-10-18(11-9-17)22-25-20(2,3)21(4,5)26-22/h8-11,19H,7,12-16H2,1-6H3
InChIKeyMGOSYHRNTRXJRN-UHFFFAOYSA-N
XLogP2.90
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.34
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N-methyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidin-4-amine?
The IUPAC name of 1-ethyl-N-methyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidin-4-amine (CID 113249495) is 1-ethyl-N-methyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidin-4-amine.
What is the SMILES notation for 1-ethyl-N-methyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidin-4-amine?
The canonical SMILES for 1-ethyl-N-methyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidin-4-amine is CCN1CCC(N(C)Cc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)CC1.
What is the InChIKey of 1-ethyl-N-methyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidin-4-amine?
The InChIKey is MGOSYHRNTRXJRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35BN2O2/c1-7-24-14-12-19(13-15-24)23(6)16-17-8-10-18(11-9-17)22-25-20(2,3)21(4,5)26-22/h8-11,19H,7,12-16H2,1-6H3.
What are the key properties of 1-ethyl-N-methyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidin-4-amine?
1-ethyl-N-methyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidin-4-amine has a molecular weight of 358.34 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N-methyl-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperidin-4-amine is sourced from PubChem (CID 113249495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).