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

C19H31BN2O2 — CID 144852146

IUPACN-methyl-2-pyrrolidin-1-yl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanamine
SMILESCNC(CN1CCCC1)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C19H31BN2O2/c1-18(2)19(3,4)24-20(23-18)16-10-8-15(9-11-16)17(21-5)14-22-12-6-7-13-22/h8-11,17,21H,6-7,12-14H2,1-5H3
InChIKeyLTSHRXREMQRWMO-UHFFFAOYSA-N
MW330.28 g/mol
LogP2.34
Rot. Bonds5

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

N-methyl-2-pyrrolidin-1-yl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanamine (PubChem CID 144852146) has the molecular formula C19H31BN2O2 and a molecular weight of 330.28 g/mol. Its IUPAC name is N-methyl-2-pyrrolidin-1-yl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanamine.

Molecular Properties

Compound NameN-methyl-2-pyrrolidin-1-yl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanamine
PubChem CID144852146
Molecular FormulaC19H31BN2O2
Molecular Weight330.28 g/mol
Exact Mass330.25
IUPAC NameN-methyl-2-pyrrolidin-1-yl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanamine
SMILESCNC(CN1CCCC1)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C19H31BN2O2/c1-18(2)19(3,4)24-20(23-18)16-10-8-15(9-11-16)17(21-5)14-22-12-6-7-13-22/h8-11,17,21H,6-7,12-14H2,1-5H3
InChIKeyLTSHRXREMQRWMO-UHFFFAOYSA-N
XLogP2.34
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.28
LogP ≤ 52.34
H-Bond Donors ≤ 51
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 N-methyl-2-pyrrolidin-1-yl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanamine?
The IUPAC name of N-methyl-2-pyrrolidin-1-yl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanamine (CID 144852146) is N-methyl-2-pyrrolidin-1-yl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanamine.
What is the SMILES notation for N-methyl-2-pyrrolidin-1-yl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanamine?
The canonical SMILES for N-methyl-2-pyrrolidin-1-yl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanamine is CNC(CN1CCCC1)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1.
What is the InChIKey of N-methyl-2-pyrrolidin-1-yl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanamine?
The InChIKey is LTSHRXREMQRWMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31BN2O2/c1-18(2)19(3,4)24-20(23-18)16-10-8-15(9-11-16)17(21-5)14-22-12-6-7-13-22/h8-11,17,21H,6-7,12-14H2,1-5H3.
What are the key properties of N-methyl-2-pyrrolidin-1-yl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanamine?
N-methyl-2-pyrrolidin-1-yl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanamine has a molecular weight of 330.28 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-pyrrolidin-1-yl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanamine is sourced from PubChem (CID 144852146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).