N-[2-methanimidoyl-4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxan-2-amine

C19H29BN2O3 — CID 155647290

IUPACN-[2-methanimidoyl-4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxan-2-amine
SMILES[H]/N=C/c1c(NC2CCCCO2)ccc(C)c1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C19H29BN2O3/c1-13-9-10-15(22-16-8-6-7-11-23-16)14(12-21)17(13)20-24-18(2,3)19(4,5)25-20/h9-10,12,16,21-22H,6-8,11H2,1-5H3/b21-12+
InChIKeyPFMMKALRGACUMX-CIAFOILYSA-N
MW344.26 g/mol
LogP3.23
Rot. Bonds4

About N-[2-methanimidoyl-4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxan-2-amine

N-[2-methanimidoyl-4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxan-2-amine (PubChem CID 155647290) has the molecular formula C19H29BN2O3 and a molecular weight of 344.26 g/mol. Its IUPAC name is N-[2-methanimidoyl-4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxan-2-amine.

Molecular Properties

Compound NameN-[2-methanimidoyl-4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxan-2-amine
PubChem CID155647290
Molecular FormulaC19H29BN2O3
Molecular Weight344.26 g/mol
Exact Mass344.23
IUPAC NameN-[2-methanimidoyl-4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxan-2-amine
SMILES[H]/N=C/c1c(NC2CCCCO2)ccc(C)c1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C19H29BN2O3/c1-13-9-10-15(22-16-8-6-7-11-23-16)14(12-21)17(13)20-24-18(2,3)19(4,5)25-20/h9-10,12,16,21-22H,6-8,11H2,1-5H3/b21-12+
InChIKeyPFMMKALRGACUMX-CIAFOILYSA-N
XLogP3.23
TPSA63.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.26
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3-bromo-2-methanimidoyl-4-methylphenyl)oxan-2-amine
CID 177026949
N-(2-methanimidoyl-3-methyl-4-nitrophenyl)oxan-2-amine
CID 139365930
N-(3,5-difluoro-2-methanimidoylphenyl)oxan-2-amine
CID 139376476
2-methanimidoyl-4-methyl-6-phosphanyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 170589898
2-fluoro-6-methanimidoyl-3,4-dimethyl-5-(oxan-2-ylamino)phenol
CID 139376447
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
6-methanimidoyl-4-methyl-7-(oxan-2-ylamino)-3-propan-2-ylisochromen-1-one
CID 156879532
5-methyl-1-(oxan-2-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[3,4-b]pyridine
CID 168837634
2-bromo-5,6-difluoro-3-methanimidoyl-4-(oxan-2-ylamino)phenol
CID 171077735
4-[3-[azetidin-3-ylmethyl(methyl)amino]-4-methanimidoyl-5-(oxan-2-ylamino)phenyl]phenol
CID 137474463
3-hydroxy-2-methoxy-6-(oxan-2-ylamino)benzenecarboximidoyl iodide
CID 167156062
4-[3-(azetidin-3-ylmethoxy)-4-methanimidoyl-5-(oxan-2-ylamino)phenyl]phenol
CID 137474338

Frequently Asked Questions

What is the IUPAC name of N-[2-methanimidoyl-4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxan-2-amine?
The IUPAC name of N-[2-methanimidoyl-4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxan-2-amine (CID 155647290) is N-[2-methanimidoyl-4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxan-2-amine.
What is the SMILES notation for N-[2-methanimidoyl-4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxan-2-amine?
The canonical SMILES for N-[2-methanimidoyl-4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxan-2-amine is [H]/N=C/c1c(NC2CCCCO2)ccc(C)c1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of N-[2-methanimidoyl-4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxan-2-amine?
The InChIKey is PFMMKALRGACUMX-CIAFOILYSA-N. The full InChI is InChI=1S/C19H29BN2O3/c1-13-9-10-15(22-16-8-6-7-11-23-16)14(12-21)17(13)20-24-18(2,3)19(4,5)25-20/h9-10,12,16,21-22H,6-8,11H2,1-5H3/b21-12+.
What are the key properties of N-[2-methanimidoyl-4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxan-2-amine?
N-[2-methanimidoyl-4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxan-2-amine has a molecular weight of 344.26 g/mol, XLogP of 3.23, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methanimidoyl-4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxan-2-amine is sourced from PubChem (CID 155647290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).