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

C16H23BN2O2 — CID 168921057

IUPAC(Z)-3-methylimino-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-1-en-1-amine
SMILESC/N=C/C=C(\N)c1cccc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C16H23BN2O2/c1-15(2)16(3,4)21-17(20-15)13-8-6-7-12(11-13)14(18)9-10-19-5/h6-11H,18H2,1-5H3/b14-9-,19-10+
InChIKeyCDKYKDYGCMTPFU-BUBCDMBBSA-N
MW286.18 g/mol
LogP1.99
Rot. Bonds3

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

(Z)-3-methylimino-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-1-en-1-amine (PubChem CID 168921057) has the molecular formula C16H23BN2O2 and a molecular weight of 286.18 g/mol. Its IUPAC name is (Z)-3-methylimino-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-1-en-1-amine.

Molecular Properties

Compound Name(Z)-3-methylimino-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-1-en-1-amine
PubChem CID168921057
Molecular FormulaC16H23BN2O2
Molecular Weight286.18 g/mol
Exact Mass286.19
IUPAC Name(Z)-3-methylimino-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-1-en-1-amine
SMILESC/N=C/C=C(\N)c1cccc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C16H23BN2O2/c1-15(2)16(3,4)21-17(20-15)13-8-6-7-12(11-13)14(18)9-10-19-5/h6-11H,18H2,1-5H3/b14-9-,19-10+
InChIKeyCDKYKDYGCMTPFU-BUBCDMBBSA-N
XLogP1.99
TPSA56.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.18
LogP ≤ 51.99
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'}

Analyze (Z)-3-methylimino-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-1-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 (Z)-3-methylimino-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-1-en-1-amine?
The IUPAC name of (Z)-3-methylimino-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-1-en-1-amine (CID 168921057) is (Z)-3-methylimino-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-1-en-1-amine.
What is the SMILES notation for (Z)-3-methylimino-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-1-en-1-amine?
The canonical SMILES for (Z)-3-methylimino-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-1-en-1-amine is C/N=C/C=C(\N)c1cccc(B2OC(C)(C)C(C)(C)O2)c1.
What is the InChIKey of (Z)-3-methylimino-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-1-en-1-amine?
The InChIKey is CDKYKDYGCMTPFU-BUBCDMBBSA-N. The full InChI is InChI=1S/C16H23BN2O2/c1-15(2)16(3,4)21-17(20-15)13-8-6-7-12(11-13)14(18)9-10-19-5/h6-11H,18H2,1-5H3/b14-9-,19-10+.
What are the key properties of (Z)-3-methylimino-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-1-en-1-amine?
(Z)-3-methylimino-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-1-en-1-amine has a molecular weight of 286.18 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-methylimino-1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-1-en-1-amine is sourced from PubChem (CID 168921057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).