Skip to content

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

C19H30BNO3 — CID 170814793

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-methyl-3-(2-propan-2-yloxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
SMILESCNCC(=Cc1ccccc1OC(C)C)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C19H30BNO3/c1-14(2)22-17-11-9-8-10-15(17)12-16(13-21-7)20-23-18(3,4)19(5,6)24-20/h8-12,14,21H,13H2,1-7H3
InChIKeyWGEHYYXNQZSXPF-UHFFFAOYSA-N
MW331.27 g/mol
LogP3.71
Rot. Bonds6

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

N-methyl-3-(2-propan-2-yloxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine (PubChem CID 170814793) has the molecular formula C19H30BNO3 and a molecular weight of 331.27 g/mol. Its IUPAC name is N-methyl-3-(2-propan-2-yloxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine.

Molecular Properties

Compound NameN-methyl-3-(2-propan-2-yloxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
PubChem CID170814793
Molecular FormulaC19H30BNO3
Molecular Weight331.27 g/mol
Exact Mass331.23
IUPAC NameN-methyl-3-(2-propan-2-yloxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
SMILESCNCC(=Cc1ccccc1OC(C)C)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C19H30BNO3/c1-14(2)22-17-11-9-8-10-15(17)12-16(13-21-7)20-23-18(3,4)19(5,6)24-20/h8-12,14,21H,13H2,1-7H3
InChIKeyWGEHYYXNQZSXPF-UHFFFAOYSA-N
XLogP3.71
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.27
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-methyl-3-(2-propan-2-yloxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-(2-propan-2-yloxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine?
The IUPAC name of N-methyl-3-(2-propan-2-yloxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine (CID 170814793) is N-methyl-3-(2-propan-2-yloxyphenyl)-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-(2-propan-2-yloxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine?
The canonical SMILES for N-methyl-3-(2-propan-2-yloxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine is CNCC(=Cc1ccccc1OC(C)C)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of N-methyl-3-(2-propan-2-yloxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine?
The InChIKey is WGEHYYXNQZSXPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30BNO3/c1-14(2)22-17-11-9-8-10-15(17)12-16(13-21-7)20-23-18(3,4)19(5,6)24-20/h8-12,14,21H,13H2,1-7H3.
What are the key properties of N-methyl-3-(2-propan-2-yloxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine?
N-methyl-3-(2-propan-2-yloxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine has a molecular weight of 331.27 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-(2-propan-2-yloxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine is sourced from PubChem (CID 170814793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.

Sources

How this page is built: methodology · editorial policy & corrections.

For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.