3-methylimino-2-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-1-en-1-amine

C17H25BN2O2 — CID 174090791

IUPAC3-methylimino-2-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-1-en-1-amine
SMILESC/N=C/C(=CN)c1ccc(B2OC(C)(C)C(C)(C)O2)c(C)c1
InChIInChI=1S/C17H25BN2O2/c1-12-9-13(14(10-19)11-20-6)7-8-15(12)18-21-16(2,3)17(4,5)22-18/h7-11H,19H2,1-6H3/b14-10?,20-11+
InChIKeySUBZEMWMVZBJFW-RWVHIZRYSA-N
MW300.21 g/mol
LogP2.29
Rot. Bonds3

About 3-methylimino-2-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-1-en-1-amine

3-methylimino-2-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-1-en-1-amine (PubChem CID 174090791) has the molecular formula C17H25BN2O2 and a molecular weight of 300.21 g/mol. Its IUPAC name is 3-methylimino-2-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-1-en-1-amine.

Molecular Properties

Compound Name3-methylimino-2-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-1-en-1-amine
PubChem CID174090791
Molecular FormulaC17H25BN2O2
Molecular Weight300.21 g/mol
Exact Mass300.20
IUPAC Name3-methylimino-2-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-1-en-1-amine
SMILESC/N=C/C(=CN)c1ccc(B2OC(C)(C)C(C)(C)O2)c(C)c1
InChIInChI=1S/C17H25BN2O2/c1-12-9-13(14(10-19)11-20-6)7-8-15(12)18-21-16(2,3)17(4,5)22-18/h7-11H,19H2,1-6H3/b14-10?,20-11+
InChIKeySUBZEMWMVZBJFW-RWVHIZRYSA-N
XLogP2.29
TPSA56.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.21
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methylimino-2-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-1-en-1-amine?
The IUPAC name of 3-methylimino-2-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-1-en-1-amine (CID 174090791) is 3-methylimino-2-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-1-en-1-amine.
What is the SMILES notation for 3-methylimino-2-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-1-en-1-amine?
The canonical SMILES for 3-methylimino-2-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-1-en-1-amine is C/N=C/C(=CN)c1ccc(B2OC(C)(C)C(C)(C)O2)c(C)c1.
What is the InChIKey of 3-methylimino-2-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-1-en-1-amine?
The InChIKey is SUBZEMWMVZBJFW-RWVHIZRYSA-N. The full InChI is InChI=1S/C17H25BN2O2/c1-12-9-13(14(10-19)11-20-6)7-8-15(12)18-21-16(2,3)17(4,5)22-18/h7-11H,19H2,1-6H3/b14-10?,20-11+.
What are the key properties of 3-methylimino-2-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-1-en-1-amine?
3-methylimino-2-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-1-en-1-amine has a molecular weight of 300.21 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylimino-2-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-1-en-1-amine is sourced from PubChem (CID 174090791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).