2-methanimidoyl-4-methyl-6-phosphanyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

C14H22BN2O2P — CID 170589898

IUPAC2-methanimidoyl-4-methyl-6-phosphanyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
SMILES[H]/N=C/c1c(N)c(P)cc(C)c1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C14H22BN2O2P/c1-8-6-10(20)12(17)9(7-16)11(8)15-18-13(2,3)14(4,5)19-15/h6-7,16H,17,20H2,1-5H3/b16-7+
InChIKeyIHAOZEJNFQQCOH-FRKPEAEDSA-N
MW292.13 g/mol
LogP1.37
Rot. Bonds2

About 2-methanimidoyl-4-methyl-6-phosphanyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

2-methanimidoyl-4-methyl-6-phosphanyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (PubChem CID 170589898) has the molecular formula C14H22BN2O2P and a molecular weight of 292.13 g/mol. Its IUPAC name is 2-methanimidoyl-4-methyl-6-phosphanyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.

Molecular Properties

Compound Name2-methanimidoyl-4-methyl-6-phosphanyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
PubChem CID170589898
Molecular FormulaC14H22BN2O2P
Molecular Weight292.13 g/mol
Exact Mass292.15
IUPAC Name2-methanimidoyl-4-methyl-6-phosphanyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
SMILES[H]/N=C/c1c(N)c(P)cc(C)c1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C14H22BN2O2P/c1-8-6-10(20)12(17)9(7-16)11(8)15-18-13(2,3)14(4,5)19-15/h6-7,16H,17,20H2,1-5H3/b16-7+
InChIKeyIHAOZEJNFQQCOH-FRKPEAEDSA-N
XLogP1.37
TPSA68.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.13
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-methanimidoyl-4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxan-2-amine
CID 155647290
4-butan-2-yl-N-(1-ethoxypropyl)-2-methanimidoyl-5-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 177150222
4-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;hydrochloride
CID 131742642
2-(2-fluoro-4,6-dimethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 106880222
2-(4-isocyano-2,6-dimethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 140759127
2-[4-[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,5-dimethylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 90049145
N,N,2,4,6-pentamethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 132594829
2-[2,4-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 139189520
3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
CID 53216772
2-(4-bromo-2-fluoro-6-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 164895573
2-(4-methoxy-3,5-dimethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 11288475
ethane;2-methanimidoyl-3,4,5-trimethylaniline
CID 169182413

Frequently Asked Questions

What is the IUPAC name of 2-methanimidoyl-4-methyl-6-phosphanyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The IUPAC name of 2-methanimidoyl-4-methyl-6-phosphanyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (CID 170589898) is 2-methanimidoyl-4-methyl-6-phosphanyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.
What is the SMILES notation for 2-methanimidoyl-4-methyl-6-phosphanyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The canonical SMILES for 2-methanimidoyl-4-methyl-6-phosphanyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is [H]/N=C/c1c(N)c(P)cc(C)c1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 2-methanimidoyl-4-methyl-6-phosphanyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The InChIKey is IHAOZEJNFQQCOH-FRKPEAEDSA-N. The full InChI is InChI=1S/C14H22BN2O2P/c1-8-6-10(20)12(17)9(7-16)11(8)15-18-13(2,3)14(4,5)19-15/h6-7,16H,17,20H2,1-5H3/b16-7+.
What are the key properties of 2-methanimidoyl-4-methyl-6-phosphanyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
2-methanimidoyl-4-methyl-6-phosphanyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline has a molecular weight of 292.13 g/mol, XLogP of 1.37, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methanimidoyl-4-methyl-6-phosphanyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is sourced from PubChem (CID 170589898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).