N-methyl-3-(3-morpholin-4-ylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine

C20H31BN2O3 — CID 170815194

IUPACN-methyl-3-(3-morpholin-4-ylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
SMILESCNCC(=Cc1cccc(N2CCOCC2)c1)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C20H31BN2O3/c1-19(2)20(3,4)26-21(25-19)17(15-22-5)13-16-7-6-8-18(14-16)23-9-11-24-12-10-23/h6-8,13-14,22H,9-12,15H2,1-5H3
InChIKeyFOLFTOKSVFBLDB-UHFFFAOYSA-N
MW358.29 g/mol
LogP2.76
Rot. Bonds5

About N-methyl-3-(3-morpholin-4-ylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine

N-methyl-3-(3-morpholin-4-ylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine (PubChem CID 170815194) has the molecular formula C20H31BN2O3 and a molecular weight of 358.29 g/mol. Its IUPAC name is N-methyl-3-(3-morpholin-4-ylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine.

Molecular Properties

Compound NameN-methyl-3-(3-morpholin-4-ylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
PubChem CID170815194
Molecular FormulaC20H31BN2O3
Molecular Weight358.29 g/mol
Exact Mass358.24
IUPAC NameN-methyl-3-(3-morpholin-4-ylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
SMILESCNCC(=Cc1cccc(N2CCOCC2)c1)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C20H31BN2O3/c1-19(2)20(3,4)26-21(25-19)17(15-22-5)13-16-7-6-8-18(14-16)23-9-11-24-12-10-23/h6-8,13-14,22H,9-12,15H2,1-5H3
InChIKeyFOLFTOKSVFBLDB-UHFFFAOYSA-N
XLogP2.76
TPSA42.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.29
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-3-(3-piperidin-1-ylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170815183
3-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]aniline
CID 170813970
3-(3-piperazin-1-ylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
CID 170802141
4-[3-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]morpholine
CID 68698013
2-fluoro-5-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]aniline
CID 170814187
3-(3-azidophenyl)-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170814601
2,2,2-trifluoro-1-[3-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]ethanone
CID 170815221
9H-fluoren-9-ylmethyl N-[3-(3-piperidin-1-ylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170811925
2-methyl-5-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzonitrile
CID 170814506
N-methyl-3-(1-phenylpyrazol-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170815113
4-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-(trifluoromethyl)phenol
CID 170814991
5-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1H-indole-2,3-dione
CID 170815138

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-(3-morpholin-4-ylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine?
The IUPAC name of N-methyl-3-(3-morpholin-4-ylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine (CID 170815194) is N-methyl-3-(3-morpholin-4-ylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine.
What is the SMILES notation for N-methyl-3-(3-morpholin-4-ylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine?
The canonical SMILES for N-methyl-3-(3-morpholin-4-ylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine is CNCC(=Cc1cccc(N2CCOCC2)c1)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of N-methyl-3-(3-morpholin-4-ylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine?
The InChIKey is FOLFTOKSVFBLDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31BN2O3/c1-19(2)20(3,4)26-21(25-19)17(15-22-5)13-16-7-6-8-18(14-16)23-9-11-24-12-10-23/h6-8,13-14,22H,9-12,15H2,1-5H3.
What are the key properties of N-methyl-3-(3-morpholin-4-ylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine?
N-methyl-3-(3-morpholin-4-ylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine has a molecular weight of 358.29 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-(3-morpholin-4-ylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine is sourced from PubChem (CID 170815194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).