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

C16H26BNO2 — CID 164536372

IUPAC(1R)-N-ethyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanamine
SMILESCCN[C@H](C)c1cccc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C16H26BNO2/c1-7-18-12(2)13-9-8-10-14(11-13)17-19-15(3,4)16(5,6)20-17/h8-12,18H,7H2,1-6H3/t12-/m1/s1
InChIKeyOCVPVUWSXCXGIV-GFCCVEGCSA-N
MW275.20 g/mol
LogP2.66
Rot. Bonds4

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

(1R)-N-ethyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanamine (PubChem CID 164536372) has the molecular formula C16H26BNO2 and a molecular weight of 275.20 g/mol. Its IUPAC name is (1R)-N-ethyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanamine.

Molecular Properties

Compound Name(1R)-N-ethyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanamine
PubChem CID164536372
Molecular FormulaC16H26BNO2
Molecular Weight275.20 g/mol
Exact Mass275.21
IUPAC Name(1R)-N-ethyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanamine
SMILESCCN[C@H](C)c1cccc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C16H26BNO2/c1-7-18-12(2)13-9-8-10-14(11-13)17-19-15(3,4)16(5,6)20-17/h8-12,18H,7H2,1-6H3/t12-/m1/s1
InChIKeyOCVPVUWSXCXGIV-GFCCVEGCSA-N
XLogP2.66
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.20
LogP ≤ 52.66
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

4-amino-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butane-1,2-diol
CID 171882295
2-[3-(2,2-dimethyl-1-nitropropyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 163198816
2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propan-1-ol
CID 174054948
1-[3-(3-bromophenyl)phenyl]-N-ethylethanamine
CID 113324686
2-(3-ethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 79661720
N-butan-2-yl-3-[1-(ethylamino)ethyl]aniline
CID 79677847
[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine
CID 2773206
N-methyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine;hydrochloride
CID 138040146
tert-butyl N-methyl-N-[2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butyl]carbamate
CID 67493007
2-[phenyl-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyridine
CID 162495588
3-[(1R)-1-(ethylamino)ethyl]benzonitrile
CID 93280862
1-(3-cyclobutylphenyl)-N-ethylethanamine
CID 114602707

Frequently Asked Questions

What is the IUPAC name of (1R)-N-ethyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanamine?
The IUPAC name of (1R)-N-ethyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanamine (CID 164536372) is (1R)-N-ethyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanamine.
What is the SMILES notation for (1R)-N-ethyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanamine?
The canonical SMILES for (1R)-N-ethyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanamine is CCN[C@H](C)c1cccc(B2OC(C)(C)C(C)(C)O2)c1.
What is the InChIKey of (1R)-N-ethyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanamine?
The InChIKey is OCVPVUWSXCXGIV-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H26BNO2/c1-7-18-12(2)13-9-8-10-14(11-13)17-19-15(3,4)16(5,6)20-17/h8-12,18H,7H2,1-6H3/t12-/m1/s1.
What are the key properties of (1R)-N-ethyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanamine?
(1R)-N-ethyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanamine has a molecular weight of 275.20 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-ethyl-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanamine is sourced from PubChem (CID 164536372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).