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

C17H24BN3O2 — CID 170814618

IUPAC3-(1H-benzimidazol-4-yl)-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
SMILESCNCC(=Cc1cccc2[nH]cnc12)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C17H24BN3O2/c1-16(2)17(3,4)23-18(22-16)13(10-19-5)9-12-7-6-8-14-15(12)21-11-20-14/h6-9,11,19H,10H2,1-5H3,(H,20,21)
InChIKeyMCRVKWQTNBPCJJ-UHFFFAOYSA-N
MW313.21 g/mol
LogP2.80
Rot. Bonds4

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

3-(1H-benzimidazol-4-yl)-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine (PubChem CID 170814618) has the molecular formula C17H24BN3O2 and a molecular weight of 313.21 g/mol. Its IUPAC name is 3-(1H-benzimidazol-4-yl)-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine.

Molecular Properties

Compound Name3-(1H-benzimidazol-4-yl)-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
PubChem CID170814618
Molecular FormulaC17H24BN3O2
Molecular Weight313.21 g/mol
Exact Mass313.20
IUPAC Name3-(1H-benzimidazol-4-yl)-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
SMILESCNCC(=Cc1cccc2[nH]cnc12)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C17H24BN3O2/c1-16(2)17(3,4)23-18(22-16)13(10-19-5)9-12-7-6-8-14-15(12)21-11-20-14/h6-9,11,19H,10H2,1-5H3,(H,20,21)
InChIKeyMCRVKWQTNBPCJJ-UHFFFAOYSA-N
XLogP2.80
TPSA59.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.21
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(1H-benzimidazol-4-yl)-N-methyl-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

Related Compounds

3-(2-ethenylphenyl)-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170814027
2-methyl-6-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]aniline
CID 170814206
2-methyl-3-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]aniline
CID 170814216
3-(1H-imidazol-5-yl)-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170813860
3-(2,6-dimethylphenyl)-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170814031
6-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3H-quinazolin-4-one
CID 170815121
N-methyl-3-(7H-purin-6-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170814614
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
[3-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]thiophen-2-yl]methanol
CID 170813908
3-(2H-indazol-3-yl)-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170814621
N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(2,4,5-trimethylphenyl)prop-2-en-1-amine
CID 170814308
3-(6-methoxy-3-pyridinyl)-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170814249

Frequently Asked Questions

What is the IUPAC name of 3-(1H-benzimidazol-4-yl)-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine?
The IUPAC name of 3-(1H-benzimidazol-4-yl)-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine (CID 170814618) is 3-(1H-benzimidazol-4-yl)-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine.
What is the SMILES notation for 3-(1H-benzimidazol-4-yl)-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine?
The canonical SMILES for 3-(1H-benzimidazol-4-yl)-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine is CNCC(=Cc1cccc2[nH]cnc12)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 3-(1H-benzimidazol-4-yl)-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine?
The InChIKey is MCRVKWQTNBPCJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BN3O2/c1-16(2)17(3,4)23-18(22-16)13(10-19-5)9-12-7-6-8-14-15(12)21-11-20-14/h6-9,11,19H,10H2,1-5H3,(H,20,21).
What are the key properties of 3-(1H-benzimidazol-4-yl)-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine?
3-(1H-benzimidazol-4-yl)-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine has a molecular weight of 313.21 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-benzimidazol-4-yl)-N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine is sourced from PubChem (CID 170814618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).