N-(3-bromo-2-methanimidoyl-4-methylphenyl)oxan-2-amine

C13H17BrN2O — CID 177026949

IUPACN-(3-bromo-2-methanimidoyl-4-methylphenyl)oxan-2-amine
SMILES[H]/N=C/c1c(NC2CCCCO2)ccc(C)c1Br
InChIInChI=1S/C13H17BrN2O/c1-9-5-6-11(10(8-15)13(9)14)16-12-4-2-3-7-17-12/h5-6,8,12,15-16H,2-4,7H2,1H3/b15-8+
InChIKeyXKVZQZHIRGLSGV-OVCLIPMQSA-N
MW297.20 g/mol
LogP3.69
Rot. Bonds3

About N-(3-bromo-2-methanimidoyl-4-methylphenyl)oxan-2-amine

N-(3-bromo-2-methanimidoyl-4-methylphenyl)oxan-2-amine (PubChem CID 177026949) has the molecular formula C13H17BrN2O and a molecular weight of 297.20 g/mol. Its IUPAC name is N-(3-bromo-2-methanimidoyl-4-methylphenyl)oxan-2-amine.

Molecular Properties

Compound NameN-(3-bromo-2-methanimidoyl-4-methylphenyl)oxan-2-amine
PubChem CID177026949
Molecular FormulaC13H17BrN2O
Molecular Weight297.20 g/mol
Exact Mass296.05
IUPAC NameN-(3-bromo-2-methanimidoyl-4-methylphenyl)oxan-2-amine
SMILES[H]/N=C/c1c(NC2CCCCO2)ccc(C)c1Br
InChIInChI=1S/C13H17BrN2O/c1-9-5-6-11(10(8-15)13(9)14)16-12-4-2-3-7-17-12/h5-6,8,12,15-16H,2-4,7H2,1H3/b15-8+
InChIKeyXKVZQZHIRGLSGV-OVCLIPMQSA-N
XLogP3.69
TPSA45.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.20
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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
N-(2-methanimidoyl-3-methyl-4-nitrophenyl)oxan-2-amine
CID 139365930
N-(3,5-difluoro-2-methanimidoylphenyl)oxan-2-amine
CID 139376476
2-bromo-5,6-difluoro-3-methanimidoyl-4-(oxan-2-ylamino)phenol
CID 171077735
2-chloro-5-methanimidoyl-6-methyl-N-(oxan-2-yl)pyrimidin-4-amine
CID 143794618
2-fluoro-6-methanimidoyl-3,4-dimethyl-5-(oxan-2-ylamino)phenol
CID 139376447
4-[3-[azetidin-3-ylmethyl(methyl)amino]-4-methanimidoyl-5-(oxan-2-ylamino)phenyl]phenol
CID 137474463
tert-butyl N-[2-[6-bromo-2-methanimidoyl-3-(oxan-2-ylamino)phenoxy]-1-(4-fluorophenyl)ethyl]carbamate
CID 135275317
4-[3-(azetidin-3-ylmethoxy)-4-methanimidoyl-5-(oxan-2-ylamino)phenyl]phenol
CID 137474338
6-methanimidoyl-4-methyl-7-(oxan-2-ylamino)-3-propan-2-ylisochromen-1-one
CID 156879532
3-hydroxy-2-methoxy-6-(oxan-2-ylamino)benzenecarboximidoyl iodide
CID 167156062
methyl 2-[2-methanimidoyl-3-(oxan-2-ylamino)-6-(trifluoromethyl)phenoxy]-3-nitropyridine-4-carboxylate
CID 167180087

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-2-methanimidoyl-4-methylphenyl)oxan-2-amine?
The IUPAC name of N-(3-bromo-2-methanimidoyl-4-methylphenyl)oxan-2-amine (CID 177026949) is N-(3-bromo-2-methanimidoyl-4-methylphenyl)oxan-2-amine.
What is the SMILES notation for N-(3-bromo-2-methanimidoyl-4-methylphenyl)oxan-2-amine?
The canonical SMILES for N-(3-bromo-2-methanimidoyl-4-methylphenyl)oxan-2-amine is [H]/N=C/c1c(NC2CCCCO2)ccc(C)c1Br.
What is the InChIKey of N-(3-bromo-2-methanimidoyl-4-methylphenyl)oxan-2-amine?
The InChIKey is XKVZQZHIRGLSGV-OVCLIPMQSA-N. The full InChI is InChI=1S/C13H17BrN2O/c1-9-5-6-11(10(8-15)13(9)14)16-12-4-2-3-7-17-12/h5-6,8,12,15-16H,2-4,7H2,1H3/b15-8+.
What are the key properties of N-(3-bromo-2-methanimidoyl-4-methylphenyl)oxan-2-amine?
N-(3-bromo-2-methanimidoyl-4-methylphenyl)oxan-2-amine has a molecular weight of 297.20 g/mol, XLogP of 3.69, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-2-methanimidoyl-4-methylphenyl)oxan-2-amine is sourced from PubChem (CID 177026949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).