N,N-dimethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]ethanamine

C18H27BN2O2 — CID 153315799

IUPACN,N-dimethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]ethanamine
SMILESCN(C)CCn1ccc2c(B3OC(C)(C)C(C)(C)O3)cccc21
InChIInChI=1S/C18H27BN2O2/c1-17(2)18(3,4)23-19(22-17)15-8-7-9-16-14(15)10-11-21(16)13-12-20(5)6/h7-11H,12-13H2,1-6H3
InChIKeyOYCBRDUYTJOMOJ-UHFFFAOYSA-N
MW314.24 g/mol
LogP2.50
Rot. Bonds4

About N,N-dimethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]ethanamine

N,N-dimethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]ethanamine (PubChem CID 153315799) has the molecular formula C18H27BN2O2 and a molecular weight of 314.24 g/mol. Its IUPAC name is N,N-dimethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]ethanamine.

Molecular Properties

Compound NameN,N-dimethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]ethanamine
PubChem CID153315799
Molecular FormulaC18H27BN2O2
Molecular Weight314.24 g/mol
Exact Mass314.22
IUPAC NameN,N-dimethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]ethanamine
SMILESCN(C)CCn1ccc2c(B3OC(C)(C)C(C)(C)O3)cccc21
InChIInChI=1S/C18H27BN2O2/c1-17(2)18(3,4)23-19(22-17)15-8-7-9-16-14(15)10-11-21(16)13-12-20(5)6/h7-11H,12-13H2,1-6H3
InChIKeyOYCBRDUYTJOMOJ-UHFFFAOYSA-N
XLogP2.50
TPSA26.63 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.24
LogP ≤ 52.50
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 N,N-dimethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]ethanamine?
The IUPAC name of N,N-dimethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]ethanamine (CID 153315799) is N,N-dimethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]ethanamine.
What is the SMILES notation for N,N-dimethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]ethanamine?
The canonical SMILES for N,N-dimethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]ethanamine is CN(C)CCn1ccc2c(B3OC(C)(C)C(C)(C)O3)cccc21.
What is the InChIKey of N,N-dimethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]ethanamine?
The InChIKey is OYCBRDUYTJOMOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27BN2O2/c1-17(2)18(3,4)23-19(22-17)15-8-7-9-16-14(15)10-11-21(16)13-12-20(5)6/h7-11H,12-13H2,1-6H3.
What are the key properties of N,N-dimethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]ethanamine?
N,N-dimethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]ethanamine has a molecular weight of 314.24 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]ethanamine is sourced from PubChem (CID 153315799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).