(3S)-N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-thiophen-2-ylpropan-1-amine

C14H24BNO2S — CID 166640378

IUPAC(3S)-N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-thiophen-2-ylpropan-1-amine
SMILESCNCC[C@H](B1OC(C)(C)C(C)(C)O1)c1cccs1
InChIInChI=1S/C14H24BNO2S/c1-13(2)14(3,4)18-15(17-13)11(8-9-16-5)12-7-6-10-19-12/h6-7,10-11,16H,8-9H2,1-5H3/t11-/m0/s1
InChIKeyNVIVCKKLNLSIBZ-NSHDSACASA-N
MW281.23 g/mol
LogP3.07
Rot. Bonds5

About (3S)-N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-thiophen-2-ylpropan-1-amine

(3S)-N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-thiophen-2-ylpropan-1-amine (PubChem CID 166640378) has the molecular formula C14H24BNO2S and a molecular weight of 281.23 g/mol. Its IUPAC name is (3S)-N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-thiophen-2-ylpropan-1-amine.

Molecular Properties

Compound Name(3S)-N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-thiophen-2-ylpropan-1-amine
PubChem CID166640378
Molecular FormulaC14H24BNO2S
Molecular Weight281.23 g/mol
Exact Mass281.16
IUPAC Name(3S)-N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-thiophen-2-ylpropan-1-amine
SMILESCNCC[C@H](B1OC(C)(C)C(C)(C)O1)c1cccs1
InChIInChI=1S/C14H24BNO2S/c1-13(2)14(3,4)18-15(17-13)11(8-9-16-5)12-7-6-10-19-12/h6-7,10-11,16H,8-9H2,1-5H3/t11-/m0/s1
InChIKeyNVIVCKKLNLSIBZ-NSHDSACASA-N
XLogP3.07
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.23
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-thiophen-2-ylpropanoate
CID 170817121
(3S)-3-chloro-N-methyl-3-thiophen-2-ylpropan-1-amine
CID 89397451
N'-methyl-1-thiophen-2-ylpropane-1,3-diamine
CID 74600564
N-methyl-3-[2-[2-(methylamino)ethyl]phenoxy]-3-thiophen-2-ylpropan-1-amine
CID 138738146
N-methyl-3-naphthalen-1-yl-3-thiophen-2-ylpropan-1-amine
CID 69260983
2-[4-[(1S)-3-(methylamino)-1-thiophen-2-ylpropoxy]phenyl]ethanol
CID 90229934
(1S)-3-(methylamino)-1-thiophen-2-ylpropan-1-ol;3-(methylamino)-1-thiophen-2-ylpropan-1-one;molecular hydrogen
CID 158452922
(2S)-2-hydroxy-2-phenylacetic acid;(1S)-3-(methylamino)-1-thiophen-2-ylpropan-1-ol
CID 11515325
3-(2,3,4,5,6,7,8-heptamethylnaphthalen-1-yl)oxy-N-methyl-3-thiophen-2-ylpropan-1-amine
CID 58879412
2-(methylamino)-1-thiophen-2-ylethanol
CID 22498745
N'-methyl-1-thiophen-2-ylethane-1,2-diamine
CID 115287726
(3S)-3-(1H-indol-4-yl)-N-methyl-3-thiophen-2-ylpropan-1-amine
CID 44569475

Frequently Asked Questions

What is the IUPAC name of (3S)-N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-thiophen-2-ylpropan-1-amine?
The IUPAC name of (3S)-N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-thiophen-2-ylpropan-1-amine (CID 166640378) is (3S)-N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-thiophen-2-ylpropan-1-amine.
What is the SMILES notation for (3S)-N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-thiophen-2-ylpropan-1-amine?
The canonical SMILES for (3S)-N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-thiophen-2-ylpropan-1-amine is CNCC[C@H](B1OC(C)(C)C(C)(C)O1)c1cccs1.
What is the InChIKey of (3S)-N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-thiophen-2-ylpropan-1-amine?
The InChIKey is NVIVCKKLNLSIBZ-NSHDSACASA-N. The full InChI is InChI=1S/C14H24BNO2S/c1-13(2)14(3,4)18-15(17-13)11(8-9-16-5)12-7-6-10-19-12/h6-7,10-11,16H,8-9H2,1-5H3/t11-/m0/s1.
What are the key properties of (3S)-N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-thiophen-2-ylpropan-1-amine?
(3S)-N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-thiophen-2-ylpropan-1-amine has a molecular weight of 281.23 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-thiophen-2-ylpropan-1-amine is sourced from PubChem (CID 166640378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).